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

• ChemBase编号: 659037
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C19H26N6O/c20-19(26)15-6-7-18(21-12-15)24-10-8-16(9-11-24)25-13-17(22-23-25)14-4-2-1-3-5-14/h6-7,12-14,16H,1-5,8-11H2,(H2,20,26)
• InChIKey: WYIDVJQJPQBTBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3187244
• LogD (pH = 7.4): 2.4091604
• Log P: 2.410454
• 摩尔折射率: 112.2967 cm^3
• 极化性: 37.586647 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: 2.24
• LOG S: -3.7
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4