4-{1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 495312
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: C(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H24N2O5/c1-27-17-9-10-18(19(12-17)28-2)22-21(26)23-11-3-4-16(13-23)14-5-7-15(8-6-14)20(24)25/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: LJGORQXIDPSYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl}benzoic acid
• 别名: 4-(1-{[(2,4-dimethoxyphenyl)amino]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5711207
• LogD (pH = 7.4): -0.103092164
• Log P: 3.0161462
• 摩尔折射率: 106.2823 cm^3
• 极化性: 39.9597 Å^3
• 极化表面积: 88.1 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: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.37
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5