N-[2-(3-fluorophenyl)ethyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 708288
• 分子式: C22H23F4N3O2
• 平均质量: 437.4305328
• 单一同位素质量: 437.17263987
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(F)ccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCc1cccc(c1)F
• InChI: InChI=1S/C22H23F4N3O2/c23-17-6-3-4-15(12-17)8-9-27-20(30)13-19-21(31)28-10-11-29(19)14-16-5-1-2-7-18(16)22(24,25)26/h1-7,12,19H,8-11,13-14H2,(H,27,30)(H,28,31)
• InChIKey: NGVQMXHFFYGMBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.281923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6835551
• LogD (pH = 7.4): 3.00891
• Log P: 3.015205
• 摩尔折射率: 108.2411 cm^3
• 极化性: 40.489296 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.02
• LOG S: -3.1
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7