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

• ChemBase编号: 686084
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(=O)c(co1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C19H22N2O5/c1-13-19(23)21(14-4-6-15(24-2)7-5-14)9-8-20(13)11-16-10-17(22)18(25-3)12-26-16/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: OBOUYJQEQRCXFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.564644
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3059278
• LogD (pH = 7.4): 1.3366057
• Log P: 1.3370112
• 摩尔折射率: 98.2096 cm^3
• 极化性: 37.209774 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.22
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5