4-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyrimidine

• ChemBase ID: 778459
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: N1(c2ncncc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)c1ccncn1
• InChI: InChI=1S/C16H18FN3O/c17-14-3-5-15(6-4-14)21-11-13-2-1-9-20(10-13)16-7-8-18-12-19-16/h3-8,12-13H,1-2,9-11H2
• InChIKey: ROBOXHWNGJFDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyrimidine
• Synonyms: 4-{3-[(4-fluorophenoxy)methyl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.857047
• LogD (pH = 7.4): 3.046215
• Log P: 3.0493076
• Molar Refractivity: 80.3842 cm^3
• Polarizability: 29.931295 Å^3
• Polar Surface Area: 38.25 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: 2.82
• LOG S: -4.15
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4