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

• ChemBase ID: 687648
• Molecular Formular: C19H20F2N2O
• Molecular Mass: 330.3717064
• Monoisotopic Mass: 330.15436971
• SMILES: N1(C(=O)c2ncccc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1ccccn1)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N2O/c20-16-9-8-14(12-17(16)21)6-7-15-4-3-11-23(13-15)19(24)18-5-1-2-10-22-18/h1-2,5,8-10,12,15H,3-4,6-7,11,13H2
• InChIKey: PVLPAPDYEPXMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.9631002
• Log P: 3.9631002
• Molar Refractivity: 88.7443 cm^3
• Polarizability: 33.29375 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9630847

供应商提供(Chembridge)

• Log P: 3.38
• LOG S: -5.61
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0