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

• ChemBase编号: 604564
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(ccn1)CCCN1C(CO)CCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OCC1CCCCN1CCCn1ccnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c23-14-17-4-1-2-10-21(17)11-3-12-22-13-9-20-18(22)15-5-7-16(8-6-15)19(24)25/h5-9,13,17,23H,1-4,10-12,14H2,(H,24,25)
• InChIKey: WESZQPZEAVJUOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7657623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1666095
• LogD (pH = 7.4): -0.6833508
• Log P: -0.67863744
• 摩尔折射率: 107.2563 cm^3
• 极化性: 37.64214 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.2
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7