1-[(3,4-difluorophenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}azepan-2-one

• ChemBase编号: 652509
• 分子式: C24H26F5N3O
• 平均质量: 467.474756
• 单一同位素质量: 467.19960357
• SMILES: N1(C(=O)CCC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CCC(CCN1Cc1ccc(c(c1)F)F)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F5N3O/c25-21-6-4-17(14-22(21)26)16-32-9-8-19(5-7-23(32)33)30-10-12-31(13-11-30)20-3-1-2-18(15-20)24(27,28)29/h1-4,6,14-15,19H,5,7-13,16H2
• InChIKey: OYXOPLPKQYLOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}azepan-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}azepan-2-one
• 别名: 1-(3,4-difluorobenzyl)-5-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5175391
• LogD (pH = 7.4): 3.2654247
• Log P: 4.4084034
• 摩尔折射率: 117.277 cm^3
• 极化性: 43.062332 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.5
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4