4-[3-(3-fluorophenyl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 669862
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(F)ccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O2/c1-15-5-8-18(9-6-15)23-12-11-22(14-20(23)25)19(24)10-7-16-3-2-4-17(21)13-16/h2-6,8-9,13H,7,10-12,14H2,1H3
• InChIKey: JZQZXMHLAHLSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(3-fluorophenyl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[3-(3-fluorophenyl)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.306019
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9569218
• LogD (pH = 7.4): 2.956922
• Log P: 2.956922
• 摩尔折射率: 94.3486 cm^3
• 极化性: 35.911526 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4