N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 753016
• Molecular Formular: C19H23FN2O3
• Molecular Mass: 346.3959232
• Monoisotopic Mass: 346.16927083
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN2O3/c1-24-13-16-8-9-18(25-16)19(23)21-15-6-4-10-22(12-15)11-14-5-2-3-7-17(14)20/h2-3,5,7-9,15H,4,6,10-13H2,1H3,(H,21,23)
• InChIKey: BTAJWRKJSRDMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.97176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8916336
• LogD (pH = 7.4): 2.147773
• Log P: 2.2549708
• Molar Refractivity: 93.9279 cm^3
• Polarizability: 35.53104 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.42
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5