2-(aminomethyl)-N-(3-carbamoyl-2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 390793
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1c(c(C(=O)N)ccc1)C
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C15H22N4O2/c1-10-12(14(17)20)6-4-7-13(10)18-15(21)19-8-3-2-5-11(19)9-16/h4,6-7,11H,2-3,5,8-9,16H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: UVOKWIPPWDCXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-N-(3-carbamoyl-2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(aminomethyl)-N-(3-carbamoyl-2-methylphenyl)piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-2-methylphenyl]-2-(aminomethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230261
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1420224
• LogD (pH = 7.4): -0.9570197
• Log P: 0.8019739
• 摩尔折射率: 83.2727 cm^3
• 极化性: 30.956734 Å^3
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.26
• LOG S: -2.85
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 3