1-[4-({1-[1-(2-methylpentyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 336869
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: n1n(cc(n1)CN1CCN(C(=O)C)CC1)C1CCN(CC1)CC(CCC)C
• Canonical SMILES: CCCC(CN1CCC(CC1)n1nnc(c1)CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C20H36N6O/c1-4-5-17(2)14-23-8-6-20(7-9-23)26-16-19(21-22-26)15-24-10-12-25(13-11-24)18(3)27/h16-17,20H,4-15H2,1-3H3
• InChIKey: REXAOXXHMLYUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({1-[1-(2-methylpentyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({1-[1-(2-methylpentyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-4-({1-[1-(2-methylpentyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.301859
• LogD (pH = 7.4): -1.1143084
• Log P: 1.2773592
• 摩尔折射率: 120.0575 cm^3
• 极化性: 42.128662 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 11