2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol

• ChemBase编号: 433993
• 分子式: C17H32N6O2
• 平均质量: 352.47498
• 单一同位素质量: 352.25867429
• SMILES: n1(c(nnc1C1CCN(C(CO)CO)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: OCC(N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C)CO
• InChI: InChI=1S/C17H32N6O2/c1-20-7-9-22(10-8-20)11-16-18-19-17(21(16)2)14-3-5-23(6-4-14)15(12-24)13-25/h14-15,24-25H,3-13H2,1-2H3
• InChIKey: BNFYQFBQYCQOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol
• IUPAC传统名: 2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol
• 别名: 2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.73838
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.671591
• LogD (pH = 7.4): -3.1592543
• Log P: -1.7310634
• 摩尔折射率: 100.4673 cm^3
• 极化性: 38.10239 Å^3
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.21
• LOG S: -0.58
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 6