2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-8-methoxyquinoline

• ChemBase ID: 380269
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(C2CN(c3nc4c(OC)cccc4cc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H28N4O/c1-3-4-13-25-15-12-23-22(25)18-8-6-14-26(16-18)20-11-10-17-7-5-9-19(27-2)21(17)24-20/h5,7,9-12,15,18H,3-4,6,8,13-14,16H2,1-2H3
• InChIKey: FLQSYBDYRXAZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-8-methoxyquinoline
• IUPAC Traditional name: 2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-8-methoxyquinoline
• Synonyms: 2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.711066
• LogD (pH = 7.4): 4.541342
• Log P: 4.65351
• Molar Refractivity: 108.9926 cm^3
• Polarizability: 42.71927 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -4.05
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6