4-(1H-1,3-benzodiazol-1-yl)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 356647
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(C2(C(=O)O)CCN(c3cc(ncc3)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c1-14-12-15(6-9-20-14)22-10-7-19(8-11-22,18(24)25)23-13-21-16-4-2-3-5-17(16)23/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: KWZVUXMJNPMRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.834006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06199112
• LogD (pH = 7.4): 0.3261797
• Log P: 0.3232083
• 摩尔折射率: 94.3738 cm^3
• 极化性: 37.06797 Å^3
• 极化表面积: 71.25 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: 2.44
• LOG S: -3.34
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3