4-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 488875
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccccc2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-16-7-9-17(10-8-16)21(11-12-21)20(25)22-13-14-23(19(24)15-22)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3
• InChIKey: PGTMVKDWDPECPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301852
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.004926
• LogD (pH = 7.4): 3.004926
• Log P: 3.004926
• 摩尔折射率: 96.8045 cm^3
• 极化性: 37.364605 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3