4-[1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 599318
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-23-13-22-18-11-16(8-9-19(18)23)20(25)24-10-2-3-17(12-24)14-4-6-15(7-5-14)21(26)27/h4-9,11,13,17H,2-3,10,12H2,1H3,(H,26,27)
• InChIKey: PWNVGHLWDGMCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1-methyl-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.995216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.404857
• LogD (pH = 7.4): -0.2439571
• Log P: 1.9683089
• 摩尔折射率: 102.7018 cm^3
• 极化性: 39.631348 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.47
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3