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

• ChemBase编号: 356454
• 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(Cc3cc(OC)ccc3)CC2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C1CCC(=O)N(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H31F2N3O2/c1-32-23-4-2-3-19(15-23)17-28-11-13-29(14-12-28)22-7-8-25(31)30(10-9-22)18-20-5-6-21(26)16-24(20)27/h2-6,15-16,22H,7-14,17-18H2,1H3
• InChIKey: GPOPBUYWCDVZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-5-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}azepan-2-one
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-5-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}azepan-2-one
• 别名: 1-(2,4-difluorobenzyl)-5-[4-(3-methoxybenzyl)-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): 0.14898013
• LogD (pH = 7.4): 1.8408457
• Log P: 3.2062366
• 摩尔折射率: 121.8806 cm^3
• 极化性: 46.657948 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5