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

• ChemBase编号: 365879
• 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)NCc1ccc(cc1)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C21H23ClFN3O2/c1-14-2-4-15(5-3-14)12-25-20(27)11-19-21(28)24-8-9-26(19)13-16-6-7-17(22)18(23)10-16/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: XFHIYDPPTSHLRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.838433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8377686
• LogD (pH = 7.4): 2.9642773
• Log P: 2.9661613
• 摩尔折射率: 107.3584 cm^3
• 极化性: 41.206516 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.17
• LOG S: -3.21
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6