2-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 609264
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2c(C(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H23N3O2/c1-14-6-4-10-18-19(14)23-20(22-18)16-8-5-11-24(13-16)12-15-7-2-3-9-17(15)21(25)26/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H,22,23)(H,25,26)
• InChIKey: AMGAOFIVSUTQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.97
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.8149021
• LogD (pH = 7.4): 1.1818701
• Log P: 1.1799031
• 摩尔折射率: 101.8915 cm^3
• 极化性: 40.10381 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2237046
• 质子受体: 4