2-{3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 731679
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(nc(n1)C1CCCC1)CN1C(=O)CCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C1CCCCN1Cc1nc(nn1c1ccccc1C(=O)O)C1CCCC1
• InChI: InChI=1S/C20H24N4O3/c25-18-11-5-6-12-23(18)13-17-21-19(14-7-1-2-8-14)22-24(17)16-10-4-3-9-15(16)20(26)27/h3-4,9-10,14H,1-2,5-8,11-13H2,(H,26,27)
• InChIKey: UEKPXUYQXYGIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3554113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8430566
• LogD (pH = 7.4): -0.4832963
• Log P: 2.9772437
• 摩尔折射率: 101.7128 cm^3
• 极化性: 38.79585 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.53
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5