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

• ChemBase编号: 328516
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H23FN2O2/c1-14-8-15(2)10-17(9-14)12-23-6-7-24(13-20(23)25)21(26)19-5-4-18(22)11-16(19)3/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: NDVKBGDBCOZEAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404202
• 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: 37.3942 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: 2.73
• LOG S: -4.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3