4-(4H-1,2,4-triazol-4-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 596841
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N1CCC(n2cnnc2)CC1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C16H22N6O/c1-11-8-12(2)19-13(3)15(11)20-16(23)21-6-4-14(5-7-21)22-9-17-18-10-22/h8-10,14H,4-7H2,1-3H3,(H,20,23)
• InChIKey: GHMZFOZENFIWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4H-1,2,4-triazol-4-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1,2,4-triazol-4-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide
• 别名: 4-(4H-1,2,4-triazol-4-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.705711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3154272
• LogD (pH = 7.4): -0.24066137
• Log P: -0.16211106
• 摩尔折射率: 91.0471 cm^3
• 极化性: 32.927814 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2