5-chloro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 833223
• Molecular Formular: C18H19ClFN3O2
• Molecular Mass: 363.8137632
• Monoisotopic Mass: 363.11498276
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H19ClFN3O2/c19-15-8-13(9-21-18(15)25)17(24)22-14-5-3-7-23(11-14)10-12-4-1-2-6-16(12)20/h1-2,4,6,8-9,14H,3,5,7,10-11H2,(H,21,25)(H,22,24)
• InChIKey: AFZJJUZXZQRCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.248417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08654912
• LogD (pH = 7.4): 1.6235344
• Log P: 1.7814232
• Molar Refractivity: 95.614 cm^3
• Polarizability: 35.98334 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.61
• LOG S: -2.37
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4