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

• ChemBase编号: 519484
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: N1(C(=O)CN(Cc2c(c(c(cc2)OC)F)F)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H22F2N2O2/c1-14-3-5-15(6-4-14)11-24-10-9-23(13-18(24)25)12-16-7-8-17(26-2)20(22)19(16)21/h3-8H,9-13H2,1-2H3
• InChIKey: HVODYDWVTWERNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2,3-difluoro-4-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): 3.176625
• LogD (pH = 7.4): 3.2264638
• Log P: 3.2271376
• 摩尔折射率: 96.8817 cm^3
• 极化性: 36.595707 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: 2.97
• LOG S: -4.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5