2-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-6-methylpyridine

• ChemBase ID: 685763
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C19H21FN2O2/c1-14-5-2-9-18(21-14)19(23)22-10-4-6-15(12-22)13-24-17-8-3-7-16(20)11-17/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3
• InChIKey: XUIGNBPLPPCZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-6-methylpyridine
• IUPAC Traditional name: 2-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-6-methylpyridine
• Synonyms: 2-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.867769
• LogD (pH = 7.4): 2.8678558
• Log P: 2.867857
• Molar Refractivity: 89.9122 cm^3
• Polarizability: 34.292828 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: 2.65
• LOG S: -3.86
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4