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

• ChemBase ID: 336907
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O2/c20-18-5-1-3-15(13-18)6-7-16-4-2-10-21(14-16)19(23)17-8-11-22(24)12-9-17/h1,3,5,8-9,11-13,16H,2,4,6-7,10,14H2
• InChIKey: ZAAXEAKZPHLIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1743867
• LogD (pH = 7.4): 2.174391
• Log P: 2.174391
• Molar Refractivity: 92.2122 cm^3
• Polarizability: 34.075485 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -5.33
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 4