4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 393236
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-28-20-11-9-18(10-12-20)23(13-5-6-14-23)22(27)24-15-16-25(21(26)17-24)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-17H2,1H3
• InChIKey: QREBUHXXLHMSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301852
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2229707
• LogD (pH = 7.4): 3.2229707
• Log P: 3.2229707
• 摩尔折射率: 107.4285 cm^3
• 极化性: 41.798553 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: 3.53
• LOG S: -4.97
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4