2-amino-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: 363314
• 分子式: C14H26N6O2
• 平均质量: 310.39524
• 单一同位素质量: 310.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)CN)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CN)C
• InChI: InChI=1S/C14H26N6O2/c1-18(7-8-21)10-12-16-17-14(19(12)2)11-3-5-20(6-4-11)13(22)9-15/h11,21H,3-10,15H2,1-2H3
• InChIKey: ATELAKBVIZEQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-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: 2-amino-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-glycylpiperidin-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.0075297
• LogD (pH = 7.4): -3.4831061
• Log P: -2.6450834
• 摩尔折射率: 86.0856 cm^3
• 极化性: 32.4673 Å^3
• 极化表面积: 100.51 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: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.75
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 6