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

• ChemBase ID: 528729
• Molecular Formular: C21H24FNO2
• Molecular Mass: 341.4191632
• Monoisotopic Mass: 341.17910723
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H24FNO2/c1-15-8-10-18(13-20(15)24)21(25)23-12-4-5-16(14-23)9-11-17-6-2-3-7-19(17)22/h2-3,6-8,10,13,16,24H,4-5,9,11-12,14H2,1H3
• InChIKey: JRKHSQGIDRKWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.197827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.86199
• LogD (pH = 7.4): 4.8552556
• Log P: 4.8620763
• Molar Refractivity: 98.0789 cm^3
• Polarizability: 36.862133 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.07
• LOG S: -4.58
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4