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

• ChemBase ID: 744230
• Molecular Formular: C19H20FN5
• Molecular Mass: 337.3940032
• Monoisotopic Mass: 337.17027389
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2ncccc2F)CCC1
• Canonical SMILES: Fc1cccnc1N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H20FN5/c20-17-7-3-9-22-19(17)24-11-4-5-15(13-24)18-23-10-12-25(18)14-16-6-1-2-8-21-16/h1-3,6-10,12,15H,4-5,11,13-14H2
• InChIKey: VPCRNRNBZUKQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8120142
• LogD (pH = 7.4): 2.7394037
• Log P: 2.8429296
• Molar Refractivity: 94.7275 cm^3
• Polarizability: 35.49721 Å^3
• Polar Surface Area: 46.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.65
• LOG S: -1.77
• Polar Surface Area: 46.84 Å^2