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

• ChemBase编号: 432581
• 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)C1CN(C(C)C)CCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H24N6O/c1-12(2)23-9-3-4-14(11-23)17(24)19-10-15-20-16(22-21-15)13-5-7-18-8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: NMDFXSICOHRFPQ-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-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-isopropyl-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Log P: -0.49123076
• 摩尔折射率: 104.1576 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
• Acid pKa: 7.6345162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.194038
• LogD (pH = 7.4): -0.93427473

Provided by Chembridge

• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2