2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 734504
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CC(=O)N(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)CC(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-23(2)21(26)15-24-16-22(27)25(18-10-7-11-20(13-18)28-3)14-19(24)12-17-8-5-4-6-9-17/h4-11,13,19H,12,14-16H2,1-3H3
• InChIKey: JRTBEVPKEAYUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxo-1-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 17.512981
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6298531
• LogD (pH = 7.4): 1.8254564
• Log P: 1.8286188
• 摩尔折射率: 108.6981 cm^3
• 极化性: 42.214993 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6