N-cyclobutyl-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 823691
• Molecular Formular: C17H21FN2O2
• Molecular Mass: 304.3592432
• Monoisotopic Mass: 304.15870614
• SMILES: N1(C(=O)CCC(C(=O)NC2CCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NC1CCC1
• InChI: InChI=1S/C17H21FN2O2/c18-14-4-1-3-12(9-14)10-20-11-13(7-8-16(20)21)17(22)19-15-5-2-6-15/h1,3-4,9,13,15H,2,5-8,10-11H2,(H,19,22)
• InChIKey: NAURGMCWDLFYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-cyclobutyl-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-cyclobutyl-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6613289
• LogD (pH = 7.4): 1.6613292
• Log P: 1.6613292
• Molar Refractivity: 81.2016 cm^3
• Polarizability: 31.228577 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.57
• LOG S: -3.07
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4