4-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 764370
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H24N4O3/c25-19(18-22-21-17-6-2-1-3-12-24(17)18)23-11-4-5-16(13-23)14-7-9-15(10-8-14)20(26)27/h7-10,16H,1-6,11-13H2,(H,26,27)
• InChIKey: JCHBOZBTOKCFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)benzoic acid
• 别名: 4-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.069149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59439695
• LogD (pH = 7.4): -1.0797496
• Log P: 2.0394683
• 摩尔折射率: 102.9775 cm^3
• 极化性: 37.866158 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3