4-cyclohexanecarbonyl-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 354076
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)C2CCCCC2)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)C1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-20(2)14-21(19(24)15-7-5-4-6-8-15)13-18(23)22(20)16-9-11-17(25-3)12-10-16/h9-12,15H,4-8,13-14H2,1-3H3
• InChIKey: JSJVXTGCABKHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexanecarbonyl-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-cyclohexanecarbonyl-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-(cyclohexylcarbonyl)-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.263754
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6748717
• LogD (pH = 7.4): 2.6748729
• Log P: 2.6748729
• 摩尔折射率: 96.4905 cm^3
• 极化性: 37.733543 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2