ethyl 1-benzoyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 478921
• Molecular Formular: C22H23F2NO3
• Molecular Mass: 387.4197264
• Monoisotopic Mass: 387.16460004
• SMILES: C1(CN(C(=O)c2ccccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2NO3/c1-2-28-21(27)22(14-17-9-10-18(23)13-19(17)24)11-6-12-25(15-22)20(26)16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3
• InChIKey: MPYUJBQZYUOXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzoyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzoyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-benzoyl-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.422749
• LogD (pH = 7.4): 4.422749
• Log P: 4.422749
• Molar Refractivity: 102.3052 cm^3
• Polarizability: 38.732735 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.54
• LOG S: -4.17
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4