4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 486811
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: C1(=O)N(CCN(Cc2c(c(ccc2OC)F)F)C1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C20H22F2N2O3/c1-13-20(25)24(14-4-6-15(26-2)7-5-14)11-10-23(13)12-16-18(27-3)9-8-17(21)19(16)22/h4-9,13H,10-12H2,1-3H3
• InChIKey: GOBNODCMZASPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.5669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0192053
• LogD (pH = 7.4): 3.0577798
• Log P: 3.0582945
• 摩尔折射率: 97.9626 cm^3
• 极化性: 37.37136 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5