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

• ChemBase编号: 795164
• 分子式: C15H27N5O3
• 平均质量: 325.40658
• 单一同位素质量: 325.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)CCO)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCO)C
• InChI: InChI=1S/C15H27N5O3/c1-18(8-10-22)11-13-16-17-15(19(13)2)12-3-6-20(7-4-12)14(23)5-9-21/h12,21-22H,3-11H2,1-2H3
• InChIKey: IWQGDPHEPOOAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-hydroxy-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 3-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.371969
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1757073
• LogD (pH = 7.4): -2.3353667
• Log P: -2.301189
• 摩尔折射率: 89.1275 cm^3
• 极化性: 33.426064 Å^3
• 极化表面积: 94.72 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: 2
• Log P: -1.09
• LOG S: -1.95
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 7