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

• ChemBase ID: 579161
• Molecular Formular: C21H24F2N2O2
• Molecular Mass: 374.4242664
• Monoisotopic Mass: 374.18058446
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2ncccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccccn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-2-27-20(26)21(13-16-7-8-17(22)12-19(16)23)9-5-11-25(15-21)14-18-6-3-4-10-24-18/h3-4,6-8,10,12H,2,5,9,11,13-15H2,1H3
• InChIKey: IUOMRQNUKUXCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.210057
• LogD (pH = 7.4): 3.71003
• Log P: 3.9299529
• Molar Refractivity: 99.297 cm^3
• Polarizability: 38.337475 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.22
• LOG S: -3.68
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5