1-(2-chlorophenyl)-5-methyl-4-[1-(4-methylphenyl)cyclopropanecarbonyl]piperazin-2-one

• ChemBase编号: 412010
• 分子式: C22H23ClN2O2
• 平均质量: 382.88322
• 单一同位素质量: 382.14480567
• SMILES: C1(C(=O)N2CC(=O)N(CC2C)c2c(Cl)cccc2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CC(=O)N(CC1C)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN2O2/c1-15-7-9-17(10-8-15)22(11-12-22)21(27)24-14-20(26)25(13-16(24)2)19-6-4-3-5-18(19)23/h3-10,16H,11-14H2,1-2H3
• InChIKey: YDQGTXMPLXBTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-5-methyl-4-[1-(4-methylphenyl)cyclopropanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-5-methyl-4-[1-(4-methylphenyl)cyclopropanecarbonyl]piperazin-2-one
• 别名: 1-(2-chlorophenyl)-5-methyl-4-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.258609
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0255456
• LogD (pH = 7.4): 4.0255456
• Log P: 4.0255456
• 摩尔折射率: 106.0281 cm^3
• 极化性: 41.082993 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: 4.15
• LOG S: -5.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3