4-{1-[3-(cyclopentylcarbamoyl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 451307
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c24-19(22-18-5-1-2-6-18)11-12-20(25)23-13-3-4-17(14-23)15-7-9-16(10-8-15)21(26)27/h7-10,17-18H,1-6,11-14H2,(H,22,24)(H,26,27)
• InChIKey: IRRFFYUGBZQKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(cyclopentylcarbamoyl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(cyclopentylcarbamoyl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[4-(cyclopentylamino)-4-oxobutanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57506233
• LogD (pH = 7.4): -1.0991439
• Log P: 2.0200877
• 摩尔折射率: 102.2495 cm^3
• 极化性: 39.411884 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.05
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6