2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol

• ChemBase ID: 358744
• Molecular Formular: C21H24FNO2
• Molecular Mass: 341.4191632
• Monoisotopic Mass: 341.17910723
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H24FNO2/c1-15-8-11-18(20(24)13-15)21(25)23-12-4-5-16(14-23)9-10-17-6-2-3-7-19(17)22/h2-3,6-8,11,13,16,24H,4-5,9-10,12,14H2,1H3
• InChIKey: JOEHMTRLKKWRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.278157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5113583
• LogD (pH = 7.4): 5.458488
• Log P: 5.5120764
• Molar Refractivity: 98.0789 cm^3
• Polarizability: 36.863365 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: 4.42
• LOG S: -4.88
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4