4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 767622
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: C1(=O)N(CCN(C1C)Cc1c(cc(c(c1)OC)OC)F)CC(C)C
• Canonical SMILES: COc1cc(CN2CCN(C(=O)C2C)CC(C)C)c(cc1OC)F
• InChI: InChI=1S/C18H27FN2O3/c1-12(2)10-21-7-6-20(13(3)18(21)22)11-14-8-16(23-4)17(24-5)9-15(14)19/h8-9,12-13H,6-7,10-11H2,1-5H3
• InChIKey: YTDNNMCVRMOSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-(2-fluoro-4,5-dimethoxybenzyl)-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.363197
• LogD (pH = 7.4): 2.4998841
• Log P: 2.5019374
• 摩尔折射率: 91.7128 cm^3
• 极化性: 35.46234 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: 2.65
• LOG S: -3.93
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6