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

• ChemBase编号: 834584
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: C1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)(CC1)c1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C21H21FN2O3/c1-27-16-6-4-5-15(13-16)24-12-11-23(14-19(24)25)20(26)21(9-10-21)17-7-2-3-8-18(17)22/h2-8,13H,9-12,14H2,1H3
• InChIKey: DWDNHQHRMTZORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296898
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4765353
• LogD (pH = 7.4): 2.4765353
• Log P: 2.4765353
• 摩尔折射率: 98.4429 cm^3
• 极化性: 37.798233 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4