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

• ChemBase编号: 482931
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C17H31N5O2/c1-20(9-10-23)13-16-18-19-17(21(16)2)14-3-7-22(8-4-14)15-5-11-24-12-6-15/h14-15,23H,3-13H2,1-2H3
• InChIKey: HLJAVGYKAQYLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(oxan-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-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}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): -5.2245984
• LogD (pH = 7.4): -2.9292119
• Log P: -0.986662
• 摩尔折射率: 96.9302 cm^3
• 极化性: 36.644825 Å^3
• 极化表面积: 66.65 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: 1
• Log P: 1.99
• LOG S: -2.35
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6