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

• ChemBase编号: 665463
• 分子式: C18H17ClF2N2O
• 平均质量: 350.7901864
• 单一同位素质量: 350.09974729
• SMILES: N1(C(=O)CN(Cc2c(c(ccc2F)C)F)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C18H17ClF2N2O/c1-12-6-7-15(20)13(18(12)21)10-22-8-9-23(17(24)11-22)16-5-3-2-4-14(16)19/h2-7H,8-11H2,1H3
• InChIKey: HSDJMAMODCXUFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.500814
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9058266
• LogD (pH = 7.4): 3.922127
• Log P: 3.922339
• 摩尔折射率: 90.3883 cm^3
• 极化性: 34.143425 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3