3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 824725
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cc3c(nc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H24N4O/c1-15(2)25-11-9-22-20(25)17-7-5-10-24(14-17)21(26)18-12-16-6-3-4-8-19(16)23-13-18/h3-4,6,8-9,11-13,15,17H,5,7,10,14H2,1-2H3
• InChIKey: JVUSTMGPYWROST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 3-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 3-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.199728
• LogD (pH = 7.4): 2.828729
• Log P: 2.8561563
• Molar Refractivity: 101.9529 cm^3
• Polarizability: 40.12278 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: 2.06
• LOG S: -3.5
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3