1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 462159
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1c(N(C)C)ccc(CN2CCC(C#N)(CC2)c2ccccc2)c1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1ccc(nc1)N(C)C)c1ccccc1
• InChI: InChI=1S/C20H24N4/c1-23(2)19-9-8-17(14-22-19)15-24-12-10-20(16-21,11-13-24)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: UGZRMXBICGJSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.011311
• LogD (pH = 7.4): 2.738696
• Log P: 3.2203493
• 摩尔折射率: 99.1431 cm^3
• 极化性: 37.392372 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.6
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4