3,5-difluoro-2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 866229
• Molecular Formular: C18H18F2N2O2
• Molecular Mass: 332.3445264
• Monoisotopic Mass: 332.13363427
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCCC1)c1ncc(cc1F)F
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H18F2N2O2/c1-24-14-6-4-5-12(9-14)16-7-2-3-8-22(16)18(23)17-15(20)10-13(19)11-21-17/h4-6,9-11,16H,2-3,7-8H2,1H3
• InChIKey: NAIHGOVDUHEQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3,5-difluoro-2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]pyridine
• Synonyms: 3,5-difluoro-2-{[2-(3-methoxyphenyl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.201755
• LogD (pH = 7.4): 3.201755
• Log P: 3.201755
• Molar Refractivity: 85.7217 cm^3
• Polarizability: 32.255505 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.25
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3