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

• ChemBase编号: 793819
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1n(cc(n1)c1ccc(cc1)OC)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: COc1ccc(cc1)c1nnn(c1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H22N6O2/c1-28-16-6-4-14(5-7-16)18-13-26(24-23-18)15-8-11-25(12-9-15)20-17(19(21)27)3-2-10-22-20/h2-7,10,13,15H,8-9,11-12H2,1H3,(H2,21,27)
• InChIKey: SWRWLRCKPAPYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(4-methoxyphenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[4-(4-methoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8914312
• LogD (pH = 7.4): 2.0387137
• Log P: 2.0409863
• 摩尔折射率: 117.7304 cm^3
• 极化性: 40.796642 Å^3
• 极化表面积: 99.16 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.61
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5