N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase ID: 724819
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C(=O)(c1nc(COC)ccc1)NC1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COCc1cccc(n1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-26-14-18-4-2-6-19(22-18)20(25)23-17-5-3-11-24(13-17)12-15-7-9-16(21)10-8-15/h2,4,6-10,17H,3,5,11-14H2,1H3,(H,23,25)
• InChIKey: KOUCDRLTUKERRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-6-(methoxymethyl)pyridine-2-carboxamide
• Synonyms: N-[1-(4-fluorobenzyl)piperidin-3-yl]-6-(methoxymethyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8398257
• LogD (pH = 7.4): 2.3188336
• Log P: 2.5243728
• Molar Refractivity: 98.6084 cm^3
• Polarizability: 37.74064 Å^3
• Polar Surface Area: 54.46 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: 1.7
• LOG S: -3.26
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6