2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-5-fluoro-3,8-dimethylquinoline

• ChemBase ID: 574105
• Molecular Formular: C21H25FN4
• Molecular Mass: 352.4484032
• Monoisotopic Mass: 352.20632504
• SMILES: c1(nc2c(cc1C)c(ccc2C)F)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C21H25FN4/c1-4-25-11-9-23-21(25)16-6-5-10-26(13-16)20-15(3)12-17-18(22)8-7-14(2)19(17)24-20/h7-9,11-12,16H,4-6,10,13H2,1-3H3
• InChIKey: OVTKHPNTGHVXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-5-fluoro-3,8-dimethylquinoline
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-5-fluoro-3,8-dimethylquinoline
• Synonyms: 2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-5-fluoro-3,8-dimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6191745
• LogD (pH = 7.4): 4.8905196
• Log P: 5.013635
• Molar Refractivity: 103.7032 cm^3
• Polarizability: 39.669476 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.87
• LOG S: -4.22
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3