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

• ChemBase编号: 417488
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(F)cc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O3/c1-2-29-19-9-5-17(6-10-19)15-26-12-11-24-22(28)20(26)13-21(27)25-14-16-3-7-18(23)8-4-16/h3-10,20H,2,11-15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: WDHDBGJSLYHAPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.477503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.246311
• LogD (pH = 7.4): 2.0195522
• Log P: 2.047832
• 摩尔折射率: 108.7242 cm^3
• 极化性: 41.892857 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -2.49
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6