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

• ChemBase编号: 592826
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: C1(=O)C(N(Cc2c(c(c(cc2)F)OC)F)CCN1C)CC
• Canonical SMILES: CCC1N(CCN(C1=O)C)Cc1ccc(c(c1F)OC)F
• InChI: InChI=1S/C15H20F2N2O2/c1-4-12-15(20)18(2)7-8-19(12)9-10-5-6-11(16)14(21-3)13(10)17/h5-6,12H,4,7-9H2,1-3H3
• InChIKey: BIIMROCZVPIFGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9303569
• LogD (pH = 7.4): 2.0782766
• Log P: 2.0805297
• 摩尔折射率: 76.2458 cm^3
• 极化性: 28.986956 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4