2-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,5-difluoropyridine

• ChemBase ID: 348624
• Molecular Formular: C18H22F2N4O
• Molecular Mass: 348.3902864
• Monoisotopic Mass: 348.17616778
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)ncc(cc1F)F
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H22F2N4O/c1-2-3-7-23-9-6-21-17(23)13-5-4-8-24(12-13)18(25)16-15(20)10-14(19)11-22-16/h6,9-11,13H,2-5,7-8,12H2,1H3
• InChIKey: QXLQTFAMSWRFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,5-difluoropyridine
• IUPAC Traditional name: 2-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-3,5-difluoropyridine
• Synonyms: 2-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-3,5-difluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0348678
• LogD (pH = 7.4): 2.673682
• Log P: 2.7025995
• Molar Refractivity: 90.6417 cm^3
• Polarizability: 33.860645 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -2.77
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5