N-(2-methylpropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 726618
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)C1CCN(Cc2nc(ccc2)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H28N6O/c1-14(2)11-20-19(26)18-13-25(23-22-18)17-7-9-24(10-8-17)12-16-6-4-5-15(3)21-16/h4-6,13-14,17H,7-12H2,1-3H3,(H,20,26)
• InChIKey: NFZIRBDFWXWSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.1818227
• Log P: 1.4711487
• 摩尔折射率: 112.6418 cm^3
• 极化性: 38.698948 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.722015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40043047

Provided by Chembridge

• Log P: 2.61
• LOG S: -4.17
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1