2-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 502964
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H22N6O/c1-14-4-6-15(7-5-14)18-13-26(24-23-18)16-8-11-25(12-9-16)20-17(19(21)27)3-2-10-22-20/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,21,27)
• InChIKey: BZVSKQZNPAXXHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5625238
• LogD (pH = 7.4): 2.7098064
• Log P: 2.7120788
• 摩尔折射率: 116.3084 cm^3
• 极化性: 40.043316 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