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

• ChemBase编号: 596343
• 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)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-21-20(27)17-8-5-11-22-19(17)25-12-9-16(10-13-25)26-14-18(23-24-26)15-6-3-2-4-7-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,21,27)
• InChIKey: CXIJIVWBYBSTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-[4-(4-phenyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N-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: 14.111594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2757714
• LogD (pH = 7.4): 2.420115
• Log P: 2.4223335
• 摩尔折射率: 116.1639 cm^3
• 极化性: 40.122055 Å^3
• 极化表面积: 75.94 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: 2.26
• LOG S: -3.77
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4