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

• ChemBase编号: 375449
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)CN(CC1(C)C)CC)c1ccc(cc1)OC
• Canonical SMILES: CCN1CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C15H22N2O2/c1-5-16-10-14(18)17(15(2,3)11-16)12-6-8-13(19-4)9-7-12/h6-9H,5,10-11H2,1-4H3
• InChIKey: OZPXPZSDKLAOCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -1.03
• 极化表面积: 32.78 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.503496
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40303966
• LogD (pH = 7.4): 1.6002405
• Log P: 1.6912842
• 摩尔折射率: 75.7657 cm^3
• 极化性: 29.568996 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3