1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 752207
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: C1(c2ncc(cc2)C)(CN2CCC(C#N)(CC2)c2ccccc2)CCNCC1
• Canonical SMILES: N#CC1(CCN(CC1)CC1(CCNCC1)c1ccc(cn1)C)c1ccccc1
• InChI: InChI=1S/C24H30N4/c1-20-7-8-22(27-17-20)24(9-13-26-14-10-24)19-28-15-11-23(18-25,12-16-28)21-5-3-2-4-6-21/h2-8,17,26H,9-16,19H2,1H3
• InChIKey: AXIHVEYPGNWJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6821663
• LogD (pH = 7.4): -0.18225849
• Log P: 3.3088102
• 摩尔折射率: 113.9251 cm^3
• 极化性: 44.27987 Å^3
• 极化表面积: 51.95 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.24
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4