6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 567844
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc3c(nccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C21H24N4O/c1-15(2)25-13-10-23-20(25)16-7-11-24(12-8-16)21(26)18-5-6-19-17(14-18)4-3-9-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3
• InChIKey: UWXVIPORWFCSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 6-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 6-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0180433
• LogD (pH = 7.4): 2.6710136
• Log P: 2.7002487
• Molar Refractivity: 102.1069 cm^3
• Polarizability: 40.119717 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.37
• LOG S: -2.91
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3