4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 559204
• 分子式: C14H25N3O4
• 平均质量: 299.366
• 单一同位素质量: 299.1845063
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CC(=O)N(CC1)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C14H25N3O4/c1-15-6-7-16(10-12(15)18)11-14(20)4-3-5-17(13(14)19)8-9-21-2/h20H,3-11H2,1-2H3
• InChIKey: LENUYKYTCGYWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.441093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.029403
• LogD (pH = 7.4): -1.8700145
• Log P: -1.7879356
• 摩尔折射率: 78.0063 cm^3
• 极化性: 30.387075 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.75
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5