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

• ChemBase编号: 571925
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1cn(cc1)CC1(CCN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H21N3O3/c21-16(22)15-4-2-1-3-14(15)11-19-8-5-17(23,6-9-19)12-20-10-7-18-13-20/h1-4,7,10,13,23H,5-6,8-9,11-12H2,(H,21,22)
• InChIKey: KEFTVLGERCCXKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.22191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4315119
• LogD (pH = 7.4): -1.8214946
• Log P: -1.8289183
• 摩尔折射率: 87.4113 cm^3
• 极化性: 33.29733 Å^3
• 极化表面积: 78.59 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: 0.44
• LOG S: -1.88
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5