ethyl 4-benzyl-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate

• ChemBase ID: 570329
• Molecular Formular: C22H25F2NO2
• Molecular Mass: 373.4362064
• Monoisotopic Mass: 373.18533549
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(F)cc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C22H25F2NO2/c1-2-27-21(26)22(15-17-6-4-3-5-7-17)8-10-25(11-9-22)16-18-12-19(23)14-20(24)13-18/h3-7,12-14H,2,8-11,15-16H2,1H3
• InChIKey: RNDVZZSUTLLIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1-(3,5-difluorobenzyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2272544
• LogD (pH = 7.4): 4.7053137
• Log P: 4.910246
• Molar Refractivity: 102.1301 cm^3
• Polarizability: 39.212303 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.93
• LOG S: -4.26
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5