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

• ChemBase编号: 781459
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C(=O)(c1c(cc(cc1)C)F)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H23FN2O2/c1-14-4-5-18(19(22)11-14)21(26)24-7-6-23(20(25)13-24)12-17-9-15(2)8-16(3)10-17/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: MENZJUYVHNXYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404144
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6255453
• LogD (pH = 7.4): 3.6255453
• Log P: 3.6255453
• 摩尔折射率: 100.6136 cm^3
• 极化性: 37.395306 Å^3
• 极化表面积: 40.62 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: 2.14
• LOG S: -3.61
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3