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

• ChemBase编号: 735905
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: c1(CN2C(C(=O)N(CC2)CC(C)C)C)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCN(C(=O)C1C)CC(C)C)F)F
• InChI: InChI=1S/C17H24F2N2O2/c1-11(2)9-21-8-7-20(12(3)17(21)22)10-13-15(23-4)6-5-14(18)16(13)19/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: FOKNMTDOPFQMMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7489374
• LogD (pH = 7.4): 2.8015962
• Log P: 2.8023105
• 摩尔折射率: 85.466 cm^3
• 极化性: 32.638744 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: 2.79
• LOG S: -3.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5