3-fluoro-4-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase ID: 519488
• Molecular Formular: C19H20FN5
• Molecular Mass: 337.3940032
• Monoisotopic Mass: 337.17027389
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2c(F)cncc2)CCC1
• Canonical SMILES: Fc1cnccc1N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H20FN5/c20-17-12-22-7-5-18(17)24-9-2-4-16(14-24)19-23-8-10-25(19)13-15-3-1-6-21-11-15/h1,3,5-8,10-12,16H,2,4,9,13-14H2
• InChIKey: NOFHIAROIFPHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 3-fluoro-4-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• Synonyms: 3-fluoro-4-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40504736
• LogD (pH = 7.4): 2.0257099
• Log P: 2.1670003
• Molar Refractivity: 94.9362 cm^3
• Polarizability: 35.491966 Å^3
• Polar Surface Area: 46.84 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: 1.58
• LOG S: -1.71
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4