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

• ChemBase编号: 781522
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N2O3/c1-16-3-7-18(8-4-16)24-14-13-23(15-20(24)25)21(26)22(11-12-22)17-5-9-19(27-2)10-6-17/h3-10H,11-15H2,1-2H3
• InChIKey: AQNIMDGKAONURM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.304971
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8472548
• LogD (pH = 7.4): 2.8472548
• Log P: 2.8472548
• 摩尔折射率: 103.2677 cm^3
• 极化性: 39.879425 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: 2.87
• LOG S: -4.31
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4