2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 672127
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CCC(n2nnc(c2)Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)n1nnc(c1)Cc1ccccc1)C(=O)N
• InChI: InChI=1S/C21H24N6O/c1-15-7-8-19(20(22)28)21(23-15)26-11-9-18(10-12-26)27-14-17(24-25-27)13-16-5-3-2-4-6-16/h2-8,14,18H,9-13H2,1H3,(H2,22,28)
• InChIKey: LHPYLBYCPIQIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(4-benzyl-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylnicotinamide

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): 1.7147415
• LogD (pH = 7.4): 2.2486534
• Log P: 2.262662
• 摩尔折射率: 120.4079 cm^3
• 极化性: 40.453724 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5