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

• ChemBase编号: 672104
• 分子式: C24H31F2N3O2
• 平均质量: 431.5186464
• 单一同位素质量: 431.23843369
• SMILES: N1(C2CN(Cc3ccc(OC(F)F)cc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C24H31F2N3O2/c1-30-22-10-6-20(7-11-22)28-13-15-29(16-14-28)21-3-2-12-27(18-21)17-19-4-8-23(9-5-19)31-24(25)26/h4-11,21,24H,2-3,12-18H2,1H3
• InChIKey: XKKARMBGZSJNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-4-(4-methoxyphenyl)piperazine
• 别名: 1-{1-[4-(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): 1.4316685
• LogD (pH = 7.4): 3.1795316
• Log P: 4.748507
• 摩尔折射率: 119.3149 cm^3
• 极化性: 45.493282 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: -3.45
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5