4-[(2,3-difluoro-6-methoxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 603961
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: N1(C(=O)CN(Cc2c(c(ccc2OC)F)F)C(C1)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1CN1CC(=O)N(CC1C)c1ccccc1C)F)F
• InChI: InChI=1S/C20H22F2N2O2/c1-13-6-4-5-7-17(13)24-10-14(2)23(12-19(24)25)11-15-18(26-3)9-8-16(21)20(15)22/h4-9,14H,10-12H2,1-3H3
• InChIKey: AQANZMAVYXHQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.521656
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5343812
• LogD (pH = 7.4): 3.5766318
• Log P: 3.577198
• 摩尔折射率: 96.4655 cm^3
• 极化性: 36.586594 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4