4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase ID: 782465
• Molecular Formular: C19H20F2N2O2
• Molecular Mass: 346.3711064
• Monoisotopic Mass: 346.14928433
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N2O2/c20-17-6-5-14(12-18(17)21)3-4-15-2-1-9-22(13-15)19(24)16-7-10-23(25)11-8-16/h5-8,10-12,15H,1-4,9,13H2
• InChIKey: RYSFYJPGWMMILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• Synonyms: 4-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)pyridine 1-oxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.38
• LOG S: -5.66
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.3170888
• LogD (pH = 7.4): 2.317093
• Log P: 2.3170931
• Molar Refractivity: 92.4286 cm^3
• Polarizability: 33.798527 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0