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

• ChemBase ID: 848867
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: c1(C2CN(c3nc4c(cc3)cccc4)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H26N4/c1-2-3-13-24-15-12-22-21(24)18-8-6-14-25(16-18)20-11-10-17-7-4-5-9-19(17)23-20/h4-5,7,9-12,15,18H,2-3,6,8,13-14,16H2,1H3
• InChIKey: JBTMXEPKKUMFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4361315
• LogD (pH = 7.4): 4.6892056
• Log P: 4.811181
• Molar Refractivity: 102.5294 cm^3
• Polarizability: 40.22628 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -4.05
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5