1-[(2,4-difluorophenyl)methyl]-5-[4-(2-methylphenyl)piperazin-1-yl]azepan-2-one

• ChemBase编号: 847553
• 分子式: C24H29F2N3O
• 平均质量: 413.5033664
• 单一同位素质量: 413.227869
• SMILES: N1(C(=O)CCC(N2CCN(c3c(C)cccc3)CC2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CCC1=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H29F2N3O/c1-18-4-2-3-5-23(18)28-14-12-27(13-15-28)21-8-9-24(30)29(11-10-21)17-19-6-7-20(25)16-22(19)26/h2-7,16,21H,8-15,17H2,1H3
• InChIKey: MEGFKJRYQDCSBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.67459 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1220952
• LogD (pH = 7.4): 2.8624008
• Log P: 4.0439763
• 摩尔折射率: 116.3445 cm^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.59