4-(2-fluorobenzoyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 479630
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)c2c(F)cccc2)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1ccccc1F
• InChI: InChI=1S/C20H21FN2O3/c1-20(2)13-22(19(25)16-6-4-5-7-17(16)21)12-18(24)23(20)14-8-10-15(26-3)11-9-14/h4-11H,12-13H2,1-3H3
• InChIKey: PNKFQBROAQHRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorobenzoyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-(2-fluorobenzoyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-(2-fluorobenzoyl)-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.252987
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5582469
• LogD (pH = 7.4): 2.5582469
• Log P: 2.5582469
• 摩尔折射率: 96.1752 cm^3
• 极化性: 36.47393 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2