1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 676561
• 分子式: C24H31F2N3O2
• 平均质量: 431.5186464
• 单一同位素质量: 431.23843369
• SMILES: N1(C2CN(Cc3c(OC(F)F)cccc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C24H31F2N3O2/c1-30-22-10-8-20(9-11-22)28-13-15-29(16-14-28)21-6-4-12-27(18-21)17-19-5-2-3-7-23(19)31-24(25)26/h2-3,5,7-11,21,24H,4,6,12-18H2,1H3
• InChIKey: GJKZIFVJLLCSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-4-(4-methoxyphenyl)piperazine
• 别名: 1-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7865833
• LogD (pH = 7.4): 3.5793037
• Log P: 4.748507
• 摩尔折射率: 119.3149 cm^3
• 极化性: 45.493515 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.55
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6