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

• ChemBase编号: 437826
• 分子式: C23H28ClN3O4
• 平均质量: 445.93912
• 单一同位素质量: 445.17683407
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(Cl)cc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClN3O4/c1-30-20-8-5-17(13-21(20)31-2)15-27-12-11-26-23(29)19(27)14-22(28)25-10-9-16-3-6-18(24)7-4-16/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: YABOAVUKNBVVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.692064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7771844
• LogD (pH = 7.4): 2.2714386
• Log P: 2.2833567
• 摩尔折射率: 119.7822 cm^3
• 极化性: 46.628136 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: 3.37
• LOG S: -2.71
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7