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

• ChemBase编号: 720858
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(n[nH]c1CNC(=O)C1CCN(CC1)C(C)C)c1ccncc1
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)23-9-5-14(6-10-23)17(24)19-11-15-20-16(22-21-15)13-3-7-18-8-4-13/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: HGNPCPQUNWWMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7556534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3049278
• LogD (pH = 7.4): -0.9490666
• Log P: -0.4600015
• 摩尔折射率: 104.3116 cm^3
• 极化性: 36.052895 Å^3
• 极化表面积: 86.8 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: 0.8
• LOG S: -2.28
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5