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

• ChemBase编号: 504048
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: N1(C(=O)CN(Cc2cc(OC(F)F)ccc2)CC1)Cc1cc(ccc1)C
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCN(C(=O)C1)Cc1cccc(c1)C)F
• InChI: InChI=1S/C20H22F2N2O2/c1-15-4-2-5-16(10-15)13-24-9-8-23(14-19(24)25)12-17-6-3-7-18(11-17)26-20(21)22/h2-7,10-11,20H,8-9,12-14H2,1H3
• InChIKey: AKKNHDMAIOXLJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.274875
• LogD (pH = 7.4): 3.8527837
• Log P: 3.868492
• 摩尔折射率: 96.4578 cm^3
• 极化性: 36.663868 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: 3.14
• LOG S: -4.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6