2-hydroxy-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 478992
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C16H28N6O2/c1-19-7-9-21(10-8-19)11-14-17-18-16(20(14)2)13-3-5-22(6-4-13)15(24)12-23/h13,23H,3-12H2,1-2H3
• InChIKey: DNYDAFNFWAPUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-hydroxy-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2919955
• LogD (pH = 7.4): -2.5579202
• Log P: -2.0009801
• 摩尔折射率: 94.1859 cm^3
• 极化性: 35.41727 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.68
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4