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

• ChemBase编号: 588913
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: c1(nnn(c1)C1CCN(C2CCN(CC2)CCC)CC1)C(=O)NCC(C)C
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C20H36N6O/c1-4-9-24-10-5-17(6-11-24)25-12-7-18(8-13-25)26-15-19(22-23-26)20(27)21-14-16(2)3/h15-18H,4-14H2,1-3H3,(H,21,27)
• InChIKey: YYHMNUMAYFHIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-(1'-propyl-1,4'-bipiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7359805
• LogD (pH = 7.4): -1.1848994
• Log P: 1.6576425
• 摩尔折射率: 120.8405 cm^3
• 极化性: 41.92637 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.29
• LOG S: -3.48
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4