3-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase ID: 554528
• Molecular Formular: C21H23F2NO2
• Molecular Mass: 359.4096264
• Monoisotopic Mass: 359.16968542
• SMILES: C(=O)(N1CC(CCc2cc(c(cc2)F)F)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2NO2/c1-14-17(5-2-6-20(14)25)21(26)24-11-3-4-16(13-24)8-7-15-9-10-18(22)19(23)12-15/h2,5-6,9-10,12,16,25H,3-4,7-8,11,13H2,1H3
• InChIKey: GJZHRBKWKWVKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC Traditional name: 3-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• Synonyms: 3-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0047064
• LogD (pH = 7.4): 4.9990916
• Log P: 5.0047784
• Molar Refractivity: 98.2953 cm^3
• Polarizability: 36.552914 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.03
• LOG S: -4.68
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4