4-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 352384
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCC)CCC1)c1c2c(ncc1)cccc2
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-2-3-13-25-15-12-24-21(25)17-7-6-14-26(16-17)22(27)19-10-11-23-20-9-5-4-8-18(19)20/h4-5,8-12,15,17H,2-3,6-7,13-14,16H2,1H3
• InChIKey: KOQHLHFHKUVAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 4-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 4-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7381103
• LogD (pH = 7.4): 3.3777444
• Log P: 3.4066722
• Molar Refractivity: 106.6591 cm^3
• Polarizability: 41.970104 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -3.82
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5