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

• ChemBase编号: 481697
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(C(=O)N2CC(=O)N(Cc3cc(ccc3)C)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H26N2O3/c1-17-4-3-5-18(14-17)15-24-12-13-25(16-21(24)26)22(27)23(10-11-23)19-6-8-20(28-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: DHIYZAPWEHHCDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.730972 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.415749
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9137695
• LogD (pH = 7.4): 2.9137695
• Log P: 2.9137695
• 摩尔折射率: 108.1027 cm^3

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.38