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

• ChemBase编号: 541579
• 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)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-27-19-7-3-2-6-18(19)24-14-13-23(15-21(24)26)20(25)8-4-5-16-9-11-17(22)12-10-16/h2-3,6-7,9-12H,4-5,8,13-15H2,1H3
• InChIKey: IHYPOHSXQOWIPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256454
• 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: 38.521736 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.78
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6