1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide

• ChemBase编号: 754386
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H38N4O2/c1-19-6-2-3-7-21(19)18-28-14-11-22(12-15-28)29-16-9-20(10-17-29)24(30)27-23-8-4-5-13-26-25(23)31/h2-3,6-7,20,22-23H,4-5,8-18H2,1H3,(H,26,31)(H,27,30)/t23-/m0/s1
• InChIKey: YIHCJGJWPNLFCW-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzyl)-N-[(3S)-2-oxo-3-azepanyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.895486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4120216
• LogD (pH = 7.4): -0.92687297
• Log P: 1.9017534
• 摩尔折射率: 124.8846 cm^3
• 极化性: 48.524014 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.64
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5