1-{2-[(3-chloro-2-methylphenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 551950
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: N1(C(=O)CC(=O)Nc2c(c(Cl)ccc2)C)CC(C(=O)O)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C16H19ClN2O4/c1-10-12(17)5-2-6-13(10)18-14(20)8-15(21)19-7-3-4-11(9-19)16(22)23/h2,5-6,11H,3-4,7-9H2,1H3,(H,18,20)(H,22,23)
• InChIKey: ACUKFYBVOPBAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-chloro-2-methylphenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(3-chloro-2-methylphenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• 别名: 1-{3-[(3-chloro-2-methylphenyl)amino]-3-oxopropanoyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.915282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49910942
• LogD (pH = 7.4): -1.1155515
• Log P: 2.0900784
• 摩尔折射率: 86.9546 cm^3
• 极化性: 32.827835 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4