3-hydroxy-1-(2-methoxyethyl)-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 315320
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: C1(=O)C(O)(CNCc2cn(nc2)C)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cnn(c1)C
• InChI: InChI=1S/C14H24N4O3/c1-17-10-12(9-16-17)8-15-11-14(20)4-3-5-18(13(14)19)6-7-21-2/h9-10,15,20H,3-8,11H2,1-2H3
• InChIKey: FYMPWKQJBLXPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5556955
• LogD (pH = 7.4): -1.8266732
• Log P: -0.9655183
• 摩尔折射率: 90.4964 cm^3
• 极化性: 30.671013 Å^3
• 极化表面积: 79.62 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: 2
• Log P: -1.41
• LOG S: -1.47
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7