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

• ChemBase编号: 634002
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: n1(c(nnc1C1CCN(c2nc(on2)CC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1noc(n1)CC)C
• InChI: InChI=1S/C16H27N7O2/c1-4-14-17-16(20-25-14)23-7-5-12(6-8-23)15-19-18-13(22(15)3)11-21(2)9-10-24/h12,24H,4-11H2,1-3H3
• InChIKey: QQPIIUNBBBXNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)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-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.808434
• LogD (pH = 7.4): 0.084151
• Log P: 0.123684525
• 摩尔折射率: 98.5829 cm^3
• 极化性: 35.45093 Å^3
• 极化表面积: 96.34 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: 7
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.77
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 7