2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-ethylphenyl)methyl]-N-methylacetamide

• ChemBase编号: 540440
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C25H33N3O4/c1-5-18-9-11-19(12-10-18)16-27(2)23(29)15-21-25(30)26-13-14-28(21)17-20-7-6-8-22(31-3)24(20)32-4/h6-12,21H,5,13-17H2,1-4H3,(H,26,30)
• InChIKey: KYEAYCRRHNJFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(4-ethylbenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.998704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.100595
• LogD (pH = 7.4): 2.5617063
• Log P: 2.572317
• 摩尔折射率: 124.7613 cm^3
• 极化性: 48.34777 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6