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

• ChemBase编号: 314329
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1OC)OC)C
• InChI: InChI=1S/C25H33N3O4/c1-5-18-6-8-19(9-7-18)16-27(2)24(29)15-22-25(30)26-12-13-28(22)17-20-10-11-21(31-3)14-23(20)32-4/h6-11,14,22H,5,12-13,15-17H2,1-4H3,(H,26,30)
• InChIKey: MAUYCWFYZWMJSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.5621383
• Log P: 2.572317
• 摩尔折射率: 124.7613 cm^3
• 极化性: 48.346233 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
• Acid pKa: 13.875342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1126251

Provided by Chembridge

• Log P: 4.04
• LOG S: -1.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1