6-methyl-2-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 762233
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(c2c(C(=O)N)ccc(n2)C)CC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)n1nnc(c1)c1ccccc1)C(=O)N
• InChI: InChI=1S/C20H22N6O/c1-14-7-8-17(19(21)27)20(22-14)25-11-9-16(10-12-25)26-13-18(23-24-26)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3,(H2,21,27)
• InChIKey: KPLKFCOQWRSWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-[4-(4-phenyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 6-methyl-2-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.053846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7821099
• LogD (pH = 7.4): 2.316019
• Log P: 2.3300276
• 摩尔折射率: 115.8587 cm^3
• 极化性: 40.04518 Å^3
• 极化表面积: 89.93 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: 2.45
• LOG S: -3.93
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4