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

• ChemBase编号: 664260
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H20N4O3/c26-20(18-6-2-1-5-17(18)19-22-13-23-24-19)25-11-3-4-16(12-25)14-7-9-15(10-8-14)21(27)28/h1-2,5-10,13,16H,3-4,11-12H2,(H,27,28)(H,22,23,24)
• InChIKey: KHFPCMARIDCJMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.068359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6716676
• LogD (pH = 7.4): -0.040494427
• Log P: 3.1173556
• 摩尔折射率: 117.1672 cm^3
• 极化性: 39.7662 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.32
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4