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

• ChemBase编号: 850000
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCOCC2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCOCC1)C
• InChI: InChI=1S/C18H31N5O3/c1-21(9-10-24)13-16-19-20-17(22(16)2)14-3-7-23(8-4-14)18(25)15-5-11-26-12-6-15/h14-15,24H,3-13H2,1-2H3
• InChIKey: SIVMUYKSKDPSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)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): -2.1744668
• LogD (pH = 7.4): -1.3341255
• Log P: -1.2999479
• 摩尔折射率: 101.4766 cm^3
• 极化性: 38.277058 Å^3
• 极化表面积: 83.72 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: -0.3
• LOG S: -2.92
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6