2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol

• ChemBase ID: 518855
• Molecular Formular: C21H23F2NO2
• Molecular Mass: 359.4096264
• Monoisotopic Mass: 359.16968542
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2NO2/c1-14-4-8-17(20(25)11-14)21(26)24-10-2-3-16(13-24)6-5-15-7-9-18(22)19(23)12-15/h4,7-9,11-12,16,25H,2-3,5-6,10,13H2,1H3
• InChIKey: RTCVSCICGANNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol
• IUPAC Traditional name: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol
• Synonyms: 2-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.278157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6540604
• LogD (pH = 7.4): 5.6011896
• Log P: 5.6547785
• Molar Refractivity: 98.2953 cm^3
• Polarizability: 36.553207 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: 4.38
• LOG S: -4.98
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4