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

• ChemBase编号: 327068
• 分子式: C15H28N6O2
• 平均质量: 324.42182
• 单一同位素质量: 324.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC)CC1)CN(CCO)C)C
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1nnc(n1C)CN(CCO)C
• InChI: InChI=1S/C15H28N6O2/c1-16-10-14(23)21-6-4-12(5-7-21)15-18-17-13(20(15)3)11-19(2)8-9-22/h12,16,22H,4-11H2,1-3H3
• InChIKey: MCPFPTGHRZWVGS-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]-2-(methylamino)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]-2-(methylamino)ethanone
• 别名: 2-[methyl({4-methyl-5-[1-(N-methylglycyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.0629287
• LogD (pH = 7.4): -3.6711264
• Log P: -2.2125032
• 摩尔折射率: 90.8602 cm^3
• 极化性: 34.30158 Å^3
• 极化表面积: 86.52 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: -0.97
• LOG S: -2.05
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 7