3-butyl-4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 717183
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C1(=O)C(N(Cc2cc(=O)c(co2)OC)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C16H24N2O4/c1-4-5-6-13-16(20)17(2)7-8-18(13)10-12-9-14(19)15(21-3)11-22-12/h9,11,13H,4-8,10H2,1-3H3
• InChIKey: MVZMBQDCSMKGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0714123
• LogD (pH = 7.4): 1.2456416
• Log P: 1.2483838
• 摩尔折射率: 85.6948 cm^3
• 极化性: 32.47464 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.85
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6