1-(carbamoylmethyl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 536674
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N(C(c1c(C)cccc1)c1ccncc1)C(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C21H26N4O2/c1-15-4-2-3-5-18(15)20(16-6-10-23-11-7-16)24-21(27)17-8-12-25(13-9-17)14-19(22)26/h2-7,10-11,17,20H,8-9,12-14H2,1H3,(H2,22,26)(H,24,27)
• InChIKey: ZXAIUSRMYMUILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(2-methylphenyl)(4-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.2
• 极化表面积: 88.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.20788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7866713
• LogD (pH = 7.4): 0.8824688
• Log P: 1.1555165
• 摩尔折射率: 104.7754 cm^3
• 极化性: 40.56797 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6