2-{1-[1-(5-fluoro-3,8-dimethylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase ID: 771923
• Molecular Formular: C21H27FN6
• Molecular Mass: 382.4776832
• Monoisotopic Mass: 382.22812311
• SMILES: c1(nnn(c1)C1CCN(c2nc3c(cc2C)c(ccc3C)F)CC1)C(N)(C)C
• Canonical SMILES: Cc1cc2c(F)ccc(c2nc1N1CCC(CC1)n1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C21H27FN6/c1-13-5-6-17(22)16-11-14(2)20(24-19(13)16)27-9-7-15(8-10-27)28-12-18(25-26-28)21(3,4)23/h5-6,11-12,15H,7-10,23H2,1-4H3
• InChIKey: CLLAZPLUNURFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(5-fluoro-3,8-dimethylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC Traditional name: 2-{1-[1-(5-fluoro-3,8-dimethylquinolin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• Synonyms: (1-{1-[1-(5-fluoro-3,8-dimethylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77988166
• LogD (pH = 7.4): 2.718751
• Log P: 4.0685835
• Molar Refractivity: 120.96 cm^3
• Polarizability: 42.226185 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -3.5
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 9