N-(2-methylpropyl)-1-[1-(pentan-3-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 835437
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(nnn(c1)C1CCN(CC1)C(CC)CC)C(=O)NCC(C)C
• Canonical SMILES: CCC(N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C)CC
• InChI: InChI=1S/C17H31N5O/c1-5-14(6-2)21-9-7-15(8-10-21)22-12-16(19-20-22)17(23)18-11-13(3)4/h12-15H,5-11H2,1-4H3,(H,18,23)
• InChIKey: DBZZTQZZXAVJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[1-(pentan-3-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[1-(pentan-3-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(1-ethylpropyl)-4-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8708343
• LogD (pH = 7.4): 0.17762227
• Log P: 2.47589
• 摩尔折射率: 104.3322 cm^3
• 极化性: 35.60451 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4