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

• ChemBase编号: 783577
• 分子式: C17H31N5O3
• 平均质量: 353.45974
• 单一同位素质量: 353.24268988
• SMILES: n1(c(nnc1C1CCN(C(CO)CO)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OCC(N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O)CO
• InChI: InChI=1S/C17H31N5O3/c1-20-16(10-21-6-4-15(25)5-7-21)18-19-17(20)13-2-8-22(9-3-13)14(11-23)12-24/h13-15,23-25H,2-12H2,1H3
• InChIKey: XHOSCWGPAVASIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.604091
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.8633323
• LogD (pH = 7.4): -3.159634
• Log P: -2.2601235
• 摩尔折射率: 98.1415 cm^3
• 极化性: 37.218407 Å^3
• 极化表面积: 97.88 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: 3
• Log P: -0.46
• LOG S: -0.38
• 极化表面积: 97.88 Å^2
• 可自由旋转的化学键: 6