4-[2-methyl-2-(4-methylphenoxy)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 449234
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)C(Oc2ccc(cc2)C)(C)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC(C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C22H26N2O3/c1-16-5-9-18(10-6-16)24-14-13-23(15-20(24)25)21(26)22(3,4)27-19-11-7-17(2)8-12-19/h5-12H,13-15H2,1-4H3
• InChIKey: RYTVMZFDFJEOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-2-(4-methylphenoxy)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-methyl-2-(4-methylphenoxy)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[2-methyl-2-(4-methylphenoxy)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302523
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5671666
• LogD (pH = 7.4): 3.5671666
• Log P: 3.5671666
• 摩尔折射率: 105.0198 cm^3
• 极化性: 40.533974 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: 3.52
• LOG S: -4.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4