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

• ChemBase编号: 422268
• 分子式: C16H27N7O
• 平均质量: 333.43188
• 单一同位素质量: 333.22770852
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H27N7O/c1-21(9-10-24)12-15-19-20-16(22(15)2)13-3-7-23(8-4-13)11-14-17-5-6-18-14/h5-6,13,24H,3-4,7-12H2,1-2H3,(H,17,18)
• InChIKey: HJROLKLSGUCXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(1H-imidazol-2-ylmethyl)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: 12.61803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.492331
• LogD (pH = 7.4): -1.4354427
• Log P: -1.2686785
• 摩尔折射率: 95.3491 cm^3
• 极化性: 35.724407 Å^3
• 极化表面积: 86.1 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: -0.31
• LOG S: -1.67
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7