1-{[2-(difluoromethoxy)phenyl]methyl}-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 463492
• 分子式: C24H24F2N2O3
• 平均质量: 426.4557664
• 单一同位素质量: 426.17549908
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2c(OC(F)F)cccc2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccco1)F
• InChI: InChI=1S/C24H24F2N2O3/c25-24(26)31-22-8-2-1-5-19(22)16-28-12-10-17(11-13-28)23(29)27-20-7-3-6-18(15-20)21-9-4-14-30-21/h1-9,14-15,17,24H,10-13,16H2,(H,27,29)
• InChIKey: OGUZWDBGOGUJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[2-(difluoromethoxy)benzyl]-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.778129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7304819
• LogD (pH = 7.4): 4.431839
• Log P: 4.898614
• 摩尔折射率: 115.2591 cm^3
• 极化性: 44.519527 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 4.65
• LOG S: -5.84
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7