1-[(3,4-difluorophenyl)methyl]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]azepan-2-one

• ChemBase编号: 404837
• 分子式: C25H31F2N3O2
• 平均质量: 443.5293464
• 单一同位素质量: 443.23843369
• SMILES: N1(C(=O)CCC(N2CCN(c3c(OCC)cccc3)CC2)CC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C1CCC(=O)N(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H31F2N3O2/c1-2-32-24-6-4-3-5-23(24)29-15-13-28(14-16-29)20-8-10-25(31)30(12-11-20)18-19-7-9-21(26)22(27)17-19/h3-7,9,17,20H,2,8,10-16,18H2,1H3
• InChIKey: UTVYESZSVZQEAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9998155
• LogD (pH = 7.4): 2.7707796
• Log P: 3.7296915
• 摩尔折射率: 122.5151 cm^3
• 极化性: 46.28266 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.87
• LOG S: -4.73
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4