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

• ChemBase编号: 458651
• 分子式: C23H28ClN3O3
• 平均质量: 429.93972
• 单一同位素质量: 429.18191945
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(Cl)ccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C23H28ClN3O3/c1-2-30-20-8-6-18(7-9-20)16-27-13-12-26-23(29)21(27)15-22(28)25-11-10-17-4-3-5-19(24)14-17/h3-9,14,21H,2,10-13,15-16H2,1H3,(H,25,28)(H,26,29)
• InChIKey: LIQBRSHMGOQHTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.012799
• LogD (pH = 7.4): 2.7707741
• Log P: 2.7978358
• 摩尔折射率: 118.0676 cm^3
• 极化性: 45.934452 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -3.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7