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

• ChemBase编号: 361578
• 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)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-27-20-7-3-2-5-18(20)24-14-13-23(15-21(24)26)12-4-6-19(25)16-8-10-17(22)11-9-16/h2-3,5,7-11H,4,6,12-15H2,1H3
• InChIKey: VDOAOUCFCJOONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.356577
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3305612
• LogD (pH = 7.4): 2.534589
• Log P: 2.5379229
• 摩尔折射率: 101.5326 cm^3
• 极化性: 38.884014 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: 2.9
• LOG S: -4.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7