1-cyclopentyl-6-oxo-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 766371
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(C(=O)CC1)C1CCCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H24N6O2/c26-17-6-5-14(12-25(17)15-3-1-2-4-15)19(27)21-11-16-22-18(24-23-16)13-7-9-20-10-8-13/h7-10,14-15H,1-6,11-12H2,(H,21,27)(H,22,23,24)
• InChIKey: JEEMENFNIKWBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7641187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8969797
• LogD (pH = 7.4): 0.7496085
• Log P: 0.90043956
• 摩尔折射率: 111.0289 cm^3
• 极化性: 38.70924 Å^3
• 极化表面积: 103.87 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: 2
• Log P: 0.43
• LOG S: -2.25
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5