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

• ChemBase编号: 496009
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: C1(C(=O)N2CC(=O)N(c3c(OC)cccc3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-27-18-5-3-2-4-17(18)24-13-12-23(14-19(24)25)20(26)21(10-11-21)15-6-8-16(22)9-7-15/h2-9H,10-14H2,1H3
• InChIKey: UOTNLSFQIUCPBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2554035
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9378781
• LogD (pH = 7.4): 2.9378781
• Log P: 2.9378781
• 摩尔折射率: 103.0313 cm^3
• 极化性: 39.996155 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: 3.32
• LOG S: -4.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4