N-[(2-chloro-6-fluorophenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 723086
• Molecular Formular: C18H24ClFN2O2
• Molecular Mass: 354.8467632
• Monoisotopic Mass: 354.15103392
• SMILES: c1(CNC(=O)C2CN(C3CCOCC3)CCC2)c(F)cccc1Cl
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-4-1-5-17(20)15(16)11-21-18(23)13-3-2-8-22(12-13)14-6-9-24-10-7-14/h1,4-5,13-14H,2-3,6-12H2,(H,21,23)
• InChIKey: NJSCVLAYYCQXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1827139
• LogD (pH = 7.4): -0.2022617
• Log P: 2.2683268
• Molar Refractivity: 93.0442 cm^3
• Polarizability: 35.96763 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.72
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4