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

• ChemBase编号: 343346
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(C(=O)CC1)C1CCCCCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C21H28N6O2/c28-19-8-7-16(14-27(19)17-5-3-1-2-4-6-17)21(29)23-13-18-24-20(26-25-18)15-9-11-22-12-10-15/h9-12,16-17H,1-8,13-14H2,(H,23,29)(H,24,25,26)
• InChIKey: UNDVZLVJJWDHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-cycloheptyl-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: 7.764119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7374581
• LogD (pH = 7.4): 1.5900869
• Log P: 1.7409179
• 摩尔折射率: 120.2309 cm^3
• 极化性: 42.384052 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: 1.56
• LOG S: -3.42
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5