4-{[2-(difluoromethoxy)phenyl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 737670
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: N1(C(=O)CN(Cc2c(OC(F)F)cccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C20H22F2N2O3/c1-26-17-7-4-5-15(11-17)12-24-10-9-23(14-19(24)25)13-16-6-2-3-8-18(16)27-20(21)22/h2-8,11,20H,9-10,12-14H2,1H3
• InChIKey: DXLYZUBCEIKSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(difluoromethoxy)phenyl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(difluoromethoxy)phenyl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[2-(difluoromethoxy)benzyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.030083
• LogD (pH = 7.4): 3.1948369
• Log P: 3.1973994
• 摩尔折射率: 97.8798 cm^3
• 极化性: 37.449173 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7