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

• ChemBase编号: 667008
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C21H30N6O2/c1-15(2)12-22-21(29)20-14-27(25-24-20)19-8-10-26(11-9-19)13-17-4-6-18(7-5-17)23-16(3)28/h4-7,14-15,19H,8-13H2,1-3H3,(H,22,29)(H,23,28)
• InChIKey: MPQXVIRUVKETSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0952287
• LogD (pH = 7.4): 0.6674887
• Log P: 1.7136894
• 摩尔折射率: 125.5924 cm^3
• 极化性: 42.718098 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.68
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6