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

• ChemBase编号: 469291
• 分子式: C25H31F2N3O
• 平均质量: 427.5299464
• 单一同位素质量: 427.24351907
• SMILES: N1(C(=O)CCC(N2CCN(Cc3cc(ccc3)C)CC2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CCC1=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C25H31F2N3O/c1-19-3-2-4-20(15-19)17-28-11-13-29(14-12-28)23-7-8-25(31)30(10-9-23)18-21-5-6-22(26)16-24(21)27/h2-6,15-16,23H,7-14,17-18H2,1H3
• InChIKey: HMFMSDYAUAHEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}azepan-2-one
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}azepan-2-one
• 别名: 1-(2,4-difluorobenzyl)-5-[4-(3-methylbenzyl)-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): 0.75169855
• LogD (pH = 7.4): 2.406825
• Log P: 3.877329
• 摩尔折射率: 120.4586 cm^3
• 极化性: 45.889812 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: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.06
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5