ethyl 3-benzyl-1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate

• ChemBase ID: 605070
• Molecular Formular: C22H24F2N2O3
• Molecular Mass: 402.4343664
• Monoisotopic Mass: 402.17549908
• SMILES: C1(CN(C(=O)Nc2c(cc(cc2)F)F)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C22H24F2N2O3/c1-2-29-20(27)22(14-16-7-4-3-5-8-16)11-6-12-26(15-22)21(28)25-19-10-9-17(23)13-18(19)24/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H,25,28)
• InChIKey: HBDZZLHVLSTMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-{[(2,4-difluorophenyl)amino]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4762735
• LogD (pH = 7.4): 4.476243
• Log P: 4.4762735
• Molar Refractivity: 106.7665 cm^3
• Polarizability: 40.086227 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -6.65
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4