N-[(2,6-difluorophenyl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 336828
• 分子式: C21H20F5N3O2
• 平均质量: 441.394416
• 单一同位素质量: 441.147568
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(F)cccc1F)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCc1c(F)cccc1F
• InChI: InChI=1S/C21H20F5N3O2/c22-16-5-2-6-17(23)15(16)11-28-19(30)10-18-20(31)27-7-8-29(18)12-13-3-1-4-14(9-13)21(24,25)26/h1-6,9,18H,7-8,10-12H2,(H,27,31)(H,28,30)
• InChIKey: KCAKVMKQUFUDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-(2,6-difluorobenzyl)-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.502973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6483905
• LogD (pH = 7.4): 2.8653905
• Log P: 2.8692458
• 摩尔折射率: 103.7025 cm^3
• 极化性: 38.479874 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: 3.99
• LOG S: -3.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6