4-(1H-1,3-benzodiazol-1-yl)-1-(pyridazine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 404185
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1(C2(C(=O)O)CCN(C(=O)c3nnccc3)CC2)cnc2c1cccc2
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C18H17N5O3/c24-16(14-5-3-9-20-21-14)22-10-7-18(8-11-22,17(25)26)23-12-19-13-4-1-2-6-15(13)23/h1-6,9,12H,7-8,10-11H2,(H,25,26)
• InChIKey: HTZWTQAAENLUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-(pyridazin-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3259351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9079668
• LogD (pH = 7.4): -2.3721623
• Log P: -0.6203392
• 摩尔折射率: 93.7168 cm^3
• 极化性: 36.145866 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.91
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3