1-benzyl-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 161472
• 分子式: C19H20N2
• 平均质量: 276.3755
• 单一同位素质量: 276.16264865
• SMILES: C1CC(CCN1Cc1ccccc1)(c1ccccc1)C#N
• Canonical SMILES: N#CC1(CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H20N2/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17/h1-10H,11-15H2
• InChIKey: AUBONLVMDCVPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-benzyl-4-phenylpiperidine-4-carbonitrile
• 别名: 4-Phenyl-1-(phenylmethyl)-4-piperidinecarbonitrile Hydrochloride; 1-Benzyl-4-phenyl-4-piperidinecarbonitrile Hydrochloride; 1-Benzyl-4-cyano-4-phenylpiperidine Hydrochloride

登记号

• CAS号: 56243-25-5
• PubChem SID: 162255607
• PubChem CID: 191408

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9977287
• LogD (pH = 7.4): 2.7681108
• Log P: 3.7355204
• 摩尔折射率: 86.5579 cm^3
• 极化性: 33.512478 Å^3
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Off-White Crystalline Solid

详细说明

Toronto Research Chemicals - B233900

A piperidine derivative as calcium channel blockers.

参考文献

• McMahon, R. E., et al.: J. Med. Chem., 22, 1100 (1979)