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

• ChemBase编号: 388319
• 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)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N6O/c1-15-5-7-16(8-6-15)19-14-27(25-24-19)17-9-12-26(13-10-17)20-18(21(28)22-2)4-3-11-23-20/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,22,28)
• InChIKey: HNICJOVKGOLCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-{4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: N-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: 14.111594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.789193
• LogD (pH = 7.4): 2.9335365
• Log P: 2.935755
• 摩尔折射率: 121.2051 cm^3
• 极化性: 41.885815 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: 2.76
• LOG S: -4.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4