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

• ChemBase编号: 529297
• 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)C1(CN(CCC1)CC)C)c1ccncc1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H24N6O/c1-3-23-10-4-7-17(2,12-23)16(24)19-11-14-20-15(22-21-14)13-5-8-18-9-6-13/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: IZLWJYKKWSLRAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6373982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0183628
• LogD (pH = 7.4): -0.76444745
• Log P: -0.31951058
• 摩尔折射率: 104.2398 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: 1.04
• LOG S: -2.48
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5