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

• ChemBase编号: 473362
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)CN(C(=O)CCCc2ccc(F)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-27-19-6-3-5-18(14-19)24-13-12-23(15-21(24)26)20(25)7-2-4-16-8-10-17(22)11-9-16/h3,5-6,8-11,14H,2,4,7,12-13,15H2,1H3
• InChIKey: JPSKUEQVFPJGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.297952
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.730398
• LogD (pH = 7.4): 2.730398
• Log P: 2.730398
• 摩尔折射率: 100.3716 cm^3
• 极化性: 38.520397 Å^3
• 极化表面积: 49.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 49.85 Å^2