3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-4-methylpyridine

• ChemBase ID: 847793
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: C(=O)(N1CC(COc2ccc(F)cc2)CCC1)c1c(ccnc1)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnccc1C
• InChI: InChI=1S/C19H21FN2O2/c1-14-8-9-21-11-18(14)19(23)22-10-2-3-15(12-22)13-24-17-6-4-16(20)5-7-17/h4-9,11,15H,2-3,10,12-13H2,1H3
• InChIKey: NCIDJDLKEYIEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-4-methylpyridine
• IUPAC Traditional name: 3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-4-methylpyridine
• Synonyms: 3-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-4-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.817558
• LogD (pH = 7.4): 2.8634324
• Log P: 2.8640578
• Molar Refractivity: 90.7339 cm^3
• Polarizability: 34.28668 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.64
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4