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

• ChemBase编号: 611518
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(c(c(ccc1F)OC)F)CN1CC(=O)N(CCc2ccccc2)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCN(C(=O)C1)CCc1ccccc1)F
• InChI: InChI=1S/C20H22F2N2O2/c1-26-18-8-7-17(21)16(20(18)22)13-23-11-12-24(19(25)14-23)10-9-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3
• InChIKey: SFNQMKSVEKGYPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9668288
• LogD (pH = 7.4): 3.0019112
• Log P: 3.0023775
• 摩尔折射率: 96.5955 cm^3
• 极化性: 36.67433 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6