4-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 656206
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H29N3O2/c26-22(27)18-9-7-17(8-10-18)19-6-3-11-25(14-19)15-20-13-23-21(24-20)12-16-4-1-2-5-16/h7-10,13,16,19H,1-6,11-12,14-15H2,(H,23,24)(H,26,27)
• InChIKey: IHGGOEAVFUQUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.810822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1715417
• LogD (pH = 7.4): 1.1719397
• Log P: 1.1977081
• 摩尔折射率: 106.6151 cm^3
• 极化性: 41.067146 Å^3
• 极化表面积: 69.22 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: 3.37
• LOG S: -4.76
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6