2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 514434
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CN(CC(=O)NC(c2ccc(cc2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-8-10-19(11-9-16)18(3)23-21(26)14-24-12-13-25(22(27)15-24)20-7-5-4-6-17(20)2/h4-11,18H,12-15H2,1-3H3,(H,23,26)
• InChIKey: JYTICJPMYCRTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: N-[1-(4-methylphenyl)ethyl]-2-[4-(2-methylphenyl)-3-oxo-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.459468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8079813
• LogD (pH = 7.4): 2.8569422
• Log P: 2.8576035
• 摩尔折射率: 107.4142 cm^3
• 极化性: 41.387356 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5