3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide

• ChemBase编号: 853283
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)CCC(=O)Nc1ccccc1F)F
• InChI: InChI=1S/C22H25F3N2O2/c23-18-8-2-3-9-19(18)26-21(28)12-11-16-6-5-13-27(14-16)15-17-7-1-4-10-20(17)29-22(24)25/h1-4,7-10,16,22H,5-6,11-15H2,(H,26,28)
• InChIKey: OAZHMMFEGYLJFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.974448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.65744
• LogD (pH = 7.4): 4.410407
• Log P: 5.044968
• 摩尔折射率: 107.0475 cm^3
• 极化性: 40.12132 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8