2-(dimethylamino)-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: 467081
• 分子式: C16H30N6O2
• 平均质量: 338.4484
• 单一同位素质量: 338.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CN(C)C)C
• InChI: InChI=1S/C16H30N6O2/c1-19(2)12-15(24)22-7-5-13(6-8-22)16-18-17-14(21(16)4)11-20(3)9-10-23/h13,23H,5-12H2,1-4H3
• InChIKey: NMQWMMMVZSVGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-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-(dimethylamino)-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-(N,N-dimethylglycyl)piperidin-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: 1
• LogD (pH = 5.5): -4.6943574
• LogD (pH = 7.4): -2.217096
• Log P: -1.8294553
• 摩尔折射率: 96.1549 cm^3
• 极化性: 36.136963 Å^3
• 极化表面积: 77.73 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: 1
• Log P: -0.47
• LOG S: -2.58
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 7