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

• ChemBase编号: 546375
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(c2c(C(=O)N)ccc(n2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C21H24N6O/c1-14-3-6-16(7-4-14)19-13-27(25-24-19)17-9-11-26(12-10-17)21-18(20(22)28)8-5-15(2)23-21/h3-8,13,17H,9-12H2,1-2H3,(H2,22,28)
• InChIKey: ULUNTQIAGDHRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-{4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 6-methyl-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: 14.053846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2955313
• LogD (pH = 7.4): 2.8294406
• Log P: 2.843449
• 摩尔折射率: 120.8999 cm^3
• 极化性: 41.808857 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: 2.94
• LOG S: -4.46
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4