1-{[(2-acetamidophenyl)carbamoyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 789010
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C1(C(=O)N)CN(CC(=O)Nc2c(NC(=O)C)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C16H22N4O3/c1-11(21)18-13-6-2-3-7-14(13)19-15(22)10-20-8-4-5-12(9-20)16(17)23/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,17,23)(H,18,21)(H,19,22)
• InChIKey: GAFWMOOMJJGTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-acetamidophenyl)carbamoyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[(2-acetamidophenyl)carbamoyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-{[2-(acetylamino)phenyl]amino}-2-oxoethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.322085
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9007944
• LogD (pH = 7.4): -0.43505514
• Log P: -0.23775947
• 摩尔折射率: 89.2631 cm^3
• 极化性: 33.170612 Å^3
• 极化表面积: 104.53 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: 3
• Log P: -0.16
• LOG S: -2.7
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5