4-[(2,3-difluorophenyl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 714500
• 分子式: C19H20F2N2O
• 平均质量: 330.3717064
• 单一同位素质量: 330.15436971
• SMILES: N1(C(=O)CN(Cc2c(c(F)ccc2)F)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H20F2N2O/c1-13-8-14(2)10-16(9-13)23-7-6-22(12-18(23)24)11-15-4-3-5-17(20)19(15)21/h3-5,8-10H,6-7,11-12H2,1-2H3
• InChIKey: MQQBVBXUKXZUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-(2,3-difluorobenzyl)-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532242
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7596827
• LogD (pH = 7.4): 3.8307302
• Log P: 3.8317156
• 摩尔折射率: 90.6247 cm^3
• 极化性: 33.972206 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: 3.56
• LOG S: -4.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3