N-[(2-methylphenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 429061
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(CC(C(=O)NCc2c(C)cccc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1ccccc1C
• InChI: InChI=1S/C25H34N4O/c1-20-6-2-3-8-22(20)17-27-25(30)23-9-5-13-29(19-23)24-10-14-28(15-11-24)18-21-7-4-12-26-16-21/h2-4,6-8,12,16,23-24H,5,9-11,13-15,17-19H2,1H3,(H,27,30)
• InChIKey: PKCJMEKDAAZVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methylbenzyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9764773
• LogD (pH = 7.4): -0.12930638
• Log P: 2.6074224
• 摩尔折射率: 122.4955 cm^3
• 极化性: 47.549927 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.9
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6