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

• ChemBase编号: 363045
• 分子式: C17H33N5O
• 平均质量: 323.47682
• 单一同位素质量: 323.2685107
• SMILES: n1(c(nnc1C1CCN(CC(C)(C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C17H33N5O/c1-17(2,3)13-22-8-6-14(7-9-22)16-19-18-15(21(16)5)12-20(4)10-11-23/h14,23H,6-13H2,1-5H3
• InChIKey: ZECMKMIYHNNJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(2,2-dimethylpropyl)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-(2,2-dimethylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(2,2-dimethylpropyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5324972
• LogD (pH = 7.4): -1.1838119
• Log P: 0.674456
• 摩尔折射率: 96.597 cm^3
• 极化性: 36.668335 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.17
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7