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

• ChemBase编号: 660164
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CN(CC(=O)NC(c2ccc(cc2)C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)CC(=O)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C22H27N3O3/c1-16-7-9-18(10-8-16)17(2)23-21(26)14-24-11-12-25(22(27)15-24)19-5-4-6-20(13-19)28-3/h4-10,13,17H,11-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: DZEOADWCIGPQTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1446042
• LogD (pH = 7.4): 2.1859572
• Log P: 2.1865108
• 摩尔折射率: 108.8362 cm^3
• 极化性: 42.135136 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.8
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6