4-[4-(4-fluorophenyl)-4-oxobutyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 690200
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)CN(CC1)CCCC(=O)c1ccc(cc1)F)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-27-19-5-2-4-18(14-19)24-13-12-23(15-21(24)26)11-3-6-20(25)16-7-9-17(22)10-8-16/h2,4-5,7-10,14H,3,6,11-13,15H2,1H3
• InChIKey: JURCGURVPTYWJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.359493
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2511017
• LogD (pH = 7.4): 2.5328357
• Log P: 2.5379229
• 摩尔折射率: 101.5326 cm^3
• 极化性: 38.882668 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7