The 1'-Benzyl-3-phenyl-3,4'-bipiperidine-2,6-dione hydrochloride (1:1), with the CAS registry number 5633-14-7, is also known as (3,4'-Bipiperidine)-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, monohydrochloride. Its EINECS number is 227-072-8. This chemical's molecular formula is C23H26N2O2·ClH and molecular weight is 398.93. What's more, its systematic name is 1'-Benzyl-3-phenyl-3,4'-bipiperidine-2,6-dione hydrochloride (1:1). Its classification codes are: (1)Anticholinergic; (2)Drug / Therapeutic Agent. This chemical is harmful if swallowed. When using it, you need wear suitable protective clothing.
Physical properties of 1'-Benzyl-3-phenyl-3,4'-bipiperidine-2,6-dione hydrochloride (1:1) are: (1)ACD/LogP: 3.932; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 2.80; (5)ACD/BCF (pH 5.5): 1.02; (6)ACD/BCF (pH 7.4): 42.21; (7)ACD/KOC (pH 5.5): 5.85; (8)ACD/KOC (pH 7.4): 241.60; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.62 Å2; (13)Flash Point: 282.7 °C; (14)Enthalpy of Vaporization: 82.24 kJ/mol; (15)Boiling Point: 543.9 °C at 760 mmHg; (16)Vapour Pressure: 6.86E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C2NC(=O)CCC2(c1ccccc1)C4CCN(Cc3ccccc3)CC4
(2)Std. InChI: InChI=1S/C23H26N2O2.ClH/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;/h1-10,20H,11-17H2,(H,24,26,27);1H
(3)Std. InChIKey: XSOOSXRNMDUWEM-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 46mg/kg (46mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 1365, 1971. |
mouse | LD50 | oral | 680mg/kg (680mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 283, 1969. |
rat | LD50 | intravenous | 37600ug/kg (37.6mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 1365, 1971. |
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