3-{[(1-cyclohexylpiperidin-4-yl)methyl]carbamoyl}-5-methoxybenzoic acid

• ChemBase编号: 398514
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(CCC(CNC(=O)c2cc(C(=O)O)cc(c2)OC)CC1)C1CCCCC1
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NCC1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-27-19-12-16(11-17(13-19)21(25)26)20(24)22-14-15-7-9-23(10-8-15)18-5-3-2-4-6-18/h11-13,15,18H,2-10,14H2,1H3,(H,22,24)(H,25,26)
• InChIKey: QVELNHGMYHZDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-cyclohexylpiperidin-4-yl)methyl]carbamoyl}-5-methoxybenzoic acid
• IUPAC传统名: 3-{[(1-cyclohexylpiperidin-4-yl)methyl]carbamoyl}-5-methoxybenzoic acid
• 别名: 3-({[(1-cyclohexylpiperidin-4-yl)methyl]amino}carbonyl)-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6472328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09831878
• LogD (pH = 7.4): 0.10279196
• Log P: 0.10299048
• 摩尔折射率: 105.0358 cm^3
• 极化性: 40.18189 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -5.0
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6