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

• ChemBase编号: 793547
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1(c(nnc1C1CCN(C(=O)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C14H25N5O2/c1-11(21)19-6-4-12(5-7-19)14-16-15-13(18(14)3)10-17(2)8-9-20/h12,20H,4-10H2,1-3H3
• InChIKey: KHPVTUQOKLZONP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.595472
• LogD (pH = 7.4): -1.7551314
• Log P: -1.7209537
• 摩尔折射率: 82.7259 cm^3
• 极化性: 30.937849 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.27
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5