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

• ChemBase编号: 538717
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc(C(=O)O)c(cc2)OC)CC1)O
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H25N3O4/c1-21-10-7-20-18(21)17(23)14-5-8-22(9-6-14)12-13-3-4-16(26-2)15(11-13)19(24)25/h3-4,7,10-11,14,17,23H,5-6,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: DPFAPQXIAXLPLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2355356
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.659588
• LogD (pH = 7.4): -1.4415486
• Log P: -1.4147156
• 摩尔折射率: 98.3988 cm^3
• 极化性: 37.666492 Å^3
• 极化表面积: 87.82 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: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6