1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 679334
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: C(=O)(NC(Cc1nc(ccc1)C)C)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)Cc1cccc(n1)C
• InChI: InChI=1S/C28H40N4O/c1-21-7-4-5-9-25(21)20-31-15-13-27(14-16-31)32-17-11-24(12-18-32)28(33)30-23(3)19-26-10-6-8-22(2)29-26/h4-10,23-24,27H,11-20H2,1-3H3,(H,30,33)
• InChIKey: MYHGSANMERAZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzyl)-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.677495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1821833
• LogD (pH = 7.4): 0.4863431
• Log P: 3.3179448
• 摩尔折射率: 135.837 cm^3
• 极化性: 53.00972 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: 2.42
• LOG S: -4.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7