4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 715314
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: N1(C(=O)CN(Cc2c(cc(c(c2)OC)OC)F)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(CN2CCN(C(=O)C2)Cc2ccc(cc2)C)c(cc1OC)F
• InChI: InChI=1S/C21H25FN2O3/c1-15-4-6-16(7-5-15)12-24-9-8-23(14-21(24)25)13-17-10-19(26-2)20(27-3)11-18(17)22/h4-7,10-11H,8-9,12-14H2,1-3H3
• InChIKey: OPMDHXMREVTOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2-fluoro-4,5-dimethoxybenzyl)-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8299687
• LogD (pH = 7.4): 2.9254014
• Log P: 2.9267645
• 摩尔折射率: 103.1285 cm^3
• 极化性: 39.434483 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6