5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 618586
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(c2ncc[nH]2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H21N3O3/c1-23-15-3-2-12(10-14(15)17(21)22)11-20-8-4-13(5-9-20)16-18-6-7-19-16/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,18,19)(H,21,22)
• InChIKey: NLFIIZDQQQYWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.29

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.2385468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7566694
• LogD (pH = 7.4): -0.8180168
• Log P: -0.82833093
• 摩尔折射率: 87.5118 cm^3
• 极化性: 33.357037 Å^3
• 极化表面积: 78.45 Å^2