2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-fluoro-4-methylquinoline

• ChemBase ID: 762681
• Molecular Formular: C22H27FN4
• Molecular Mass: 366.4749832
• Monoisotopic Mass: 366.2219751
• SMILES: c1(C2CN(c3nc4c(c(c3)C)cc(cc4)F)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1cc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H27FN4/c1-3-4-10-26-12-9-24-22(26)17-6-5-11-27(15-17)21-13-16(2)19-14-18(23)7-8-20(19)25-21/h7-9,12-14,17H,3-6,10-11,15H2,1-2H3
• InChIKey: CBMDCCCKUHFXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-fluoro-4-methylquinoline
• IUPAC Traditional name: 2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-6-fluoro-4-methylquinoline
• Synonyms: 2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-6-fluoro-4-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1244526
• LogD (pH = 7.4): 5.346454
• Log P: 5.4673047
• Molar Refractivity: 107.787 cm^3
• Polarizability: 41.58598 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.36
• LOG S: -4.74
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5