1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[2-(pyridin-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 638745
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCc2ccncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCCc1ccncc1
• InChI: InChI=1S/C26H36N4O/c1-21-4-2-3-5-24(21)20-29-16-11-25(12-17-29)30-18-9-23(10-19-30)26(31)28-15-8-22-6-13-27-14-7-22/h2-7,13-14,23,25H,8-12,15-20H2,1H3,(H,28,31)
• InChIKey: QNRUEHQWXCLJET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.675778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.689898
• LogD (pH = 7.4): -0.090222925
• Log P: 2.7401762
• 摩尔折射率: 127.4045 cm^3
• 极化性: 49.39687 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.5
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7