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

• ChemBase编号: 489230
• 分子式: C17H32N6O
• 平均质量: 336.47558
• 单一同位素质量: 336.26375967
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C1CCNCC1)C
• InChI: InChI=1S/C17H32N6O/c1-21(11-12-24)13-16-19-20-17(22(16)2)14-5-9-23(10-6-14)15-3-7-18-8-4-15/h14-15,18,24H,3-13H2,1-2H3
• InChIKey: FJBHQDDLWUNGDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.5796137
• LogD (pH = 7.4): -4.521567
• Log P: -1.3040899
• 摩尔折射率: 98.6111 cm^3
• 极化性: 37.468758 Å^3
• 极化表面积: 69.45 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: 0.34
• LOG S: -0.94
• 极化表面积: 69.45 Å^2
• 可自由旋转的化学键: 6