2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 722526
• 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)NCc1c(C)cccc1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1ccccc1C
• InChI: InChI=1S/C21H23ClFN3O2/c1-14-5-2-3-6-15(14)12-25-20(27)11-19-21(28)24-9-10-26(19)13-16-17(22)7-4-8-18(16)23/h2-8,19H,9-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: PZONIPUXJIVZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.905017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.87436
• LogD (pH = 7.4): 2.9648716
• Log P: 2.9661613
• 摩尔折射率: 107.3584 cm^3
• 极化性: 41.18812 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: 4.12
• LOG S: -2.02
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6