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

• ChemBase编号: 676430
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(C(=O)C1)Cc1ccc(cc1)C)F)F
• InChI: InChI=1S/C20H22F2N2O2/c1-14-3-5-15(6-4-14)11-24-10-9-23(13-19(24)25)12-16-18(26-2)8-7-17(21)20(16)22/h3-8H,9-13H2,1-2H3
• InChIKey: NNNUMBCJNNIWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1905565
• LogD (pH = 7.4): 3.2266574
• Log P: 3.2271376
• 摩尔折射率: 96.8817 cm^3
• 极化性: 36.595413 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5