4,4-difluoro-N-[2-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 857817
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C19H20F2N2O2/c1-25-15-8-6-14(7-9-15)16-4-2-3-5-17(16)22-18(24)23-12-10-19(20,21)11-13-23/h2-9H,10-13H2,1H3,(H,22,24)
• InChIKey: GAJTUYMTKOGBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-[2-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-[2-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-(4'-methoxybiphenyl-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.79606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8840408
• LogD (pH = 7.4): 3.8840392
• Log P: 3.8840408
• 摩尔折射率: 92.5931 cm^3
• 极化性: 35.824005 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3