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

• ChemBase编号: 577603
• 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(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1ccccc1C
• InChI: InChI=1S/C25H34N4O/c1-20-5-2-3-6-22(20)17-27-25(30)23-7-4-14-29(19-23)24-10-15-28(16-11-24)18-21-8-12-26-13-9-21/h2-3,5-6,8-9,12-13,23-24H,4,7,10-11,14-19H2,1H3,(H,27,30)
• InChIKey: MPJVBBNKMPIIBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.864812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.065956
• LogD (pH = 7.4): -0.15716194
• Log P: 2.6074224
• 摩尔折射率: 122.4955 cm^3
• 极化性: 47.549667 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