1-{2-[(3-chloro-4-fluorophenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 670270
• 分子式: C15H16ClFN2O4
• 平均质量: 342.7499432
• 单一同位素质量: 342.0782629
• SMILES: N1(C(=O)CC(=O)Nc2cc(c(cc2)F)Cl)CC(C(=O)O)CCC1
• Canonical SMILES: O=C(CC(=O)N1CCCC(C1)C(=O)O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H16ClFN2O4/c16-11-6-10(3-4-12(11)17)18-13(20)7-14(21)19-5-1-2-9(8-19)15(22)23/h3-4,6,9H,1-2,5,7-8H2,(H,18,20)(H,22,23)
• InChIKey: HPLFZDYLVVUFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-chloro-4-fluorophenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(3-chloro-4-fluorophenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• 别名: 1-{3-[(3-chloro-4-fluorophenyl)amino]-3-oxopropanoyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.873986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08858022
• LogD (pH = 7.4): -1.5074787
• Log P: 1.7193589
• 摩尔折射率: 82.1298 cm^3
• 极化性: 30.886383 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: 2.31
• LOG S: -3.68
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4