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

• ChemBase编号: 633092
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2c(C)cccc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1cccnc1)Nc1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-6-2-3-9-19(16)23-21(28)26-11-5-7-17(13-26)14-27-15-20(24-25-27)18-8-4-10-22-12-18/h2-4,6,8-10,12,15,17H,5,7,11,13-14H2,1H3,(H,23,28)
• InChIKey: GMNJDKCDQWDKIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.607193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9982328
• LogD (pH = 7.4): 3.0124266
• Log P: 3.0126116
• 摩尔折射率: 120.5402 cm^3
• 极化性: 42.174946 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4