1-[(3,5-dimethylphenyl)methyl]-4-(2-fluoro-6-methoxybenzoyl)piperazin-2-one

• ChemBase编号: 770723
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)F
• InChI: InChI=1S/C21H23FN2O3/c1-14-9-15(2)11-16(10-14)12-23-7-8-24(13-19(23)25)21(26)20-17(22)5-4-6-18(20)27-3/h4-6,9-11H,7-8,12-13H2,1-3H3
• InChIKey: ZAPKJOPOGMSKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-fluoro-6-methoxybenzoyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-fluoro-6-methoxybenzoyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(2-fluoro-6-methoxybenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404085
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9544528
• LogD (pH = 7.4): 2.9544528
• Log P: 2.9544528
• 摩尔折射率: 102.0356 cm^3
• 极化性: 38.171238 Å^3
• 极化表面积: 49.85 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: 2.0
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4