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

• ChemBase编号: 816795
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: c1(c(cc(cc1F)OC)F)CN1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1c(F)cc(cc1F)OC
• InChI: InChI=1S/C20H22F2N2O3/c1-26-15-5-3-14(4-6-15)11-24-8-7-23(13-20(24)25)12-17-18(21)9-16(27-2)10-19(17)22/h3-6,9-10H,7-8,11-13H2,1-2H3
• InChIKey: XZOGXSAOCXUPIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5232964
• LogD (pH = 7.4): 2.5556169
• Log P: 2.5560448
• 摩尔折射率: 98.3037 cm^3
• 极化性: 37.38313 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6