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

• ChemBase编号: 417438
• 分子式: C21H23ClFN3O2
• 平均质量: 403.8776232
• 单一同位素质量: 403.14628289
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(Cl)cc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClFN3O2/c22-17-5-1-15(2-6-17)9-10-24-20(27)13-19-21(28)25-11-12-26(19)14-16-3-7-18(23)8-4-16/h1-8,19H,9-14H2,(H,24,27)(H,25,28)
• InChIKey: YQBMRTVOPMSFRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2169745
• LogD (pH = 7.4): 2.7287438
• Log P: 2.7414012
• 摩尔折射率: 107.0722 cm^3
• 极化性: 41.255352 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -3.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7