4-(1H-1,3-benzodiazol-1-yl)-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 857583
• 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(c3nc(ccc3)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1cccc(n1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c1-14-5-4-8-17(21-14)22-11-9-19(10-12-22,18(24)25)23-13-20-15-6-2-3-7-16(15)23/h2-8,13H,9-12H2,1H3,(H,24,25)
• InChIKey: ZYFNNLFGCMLODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8659806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2506744
• LogD (pH = 7.4): 0.16438004
• Log P: 0.40289158
• 摩尔折射率: 94.6873 cm^3
• 极化性: 37.07236 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: 2.51
• LOG S: -3.4
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3