N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 523653
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(c(cc1)OC)OC)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C24H31N3O4/c1-17-4-6-19(7-5-17)16-27-13-12-26-24(29)20(27)15-23(28)25-11-10-18-8-9-21(30-2)22(14-18)31-3/h4-9,14,20H,10-13,15-16H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: AXBNTFONGYYGAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.132373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0759068
• LogD (pH = 7.4): 2.1309936
• Log P: 2.1927333
• 摩尔折射率: 120.0186 cm^3
• 极化性: 46.5098 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.15
• LOG S: -2.5
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7