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

• ChemBase ID: 712064
• Molecular Formular: C17H17F2N3O2
• Molecular Mass: 333.3325864
• Monoisotopic Mass: 333.12888324
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H17F2N3O2/c18-13-7-15(19)16(21-9-13)17(23)22-6-2-4-14(10-22)24-11-12-3-1-5-20-8-12/h1,3,5,7-9,14H,2,4,6,10-11H2
• InChIKey: NNYNEDMYDHRABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5900614
• LogD (pH = 7.4): 1.6493844
• Log P: 1.6502098
• Molar Refractivity: 83.5441 cm^3
• Polarizability: 31.424124 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -1.72
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4