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

• ChemBase ID: 385459
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C2CN(C(=O)c3cc4c(nc3)cccc4)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-27-12-11-24-10-8-22-20(24)17-6-4-9-25(15-17)21(26)18-13-16-5-2-3-7-19(16)23-14-18/h2-3,5,7-8,10,13-14,17H,4,6,9,11-12,15H2,1H3
• InChIKey: IXQSCOQRJUVPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.19
• LOG S: -2.87
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.3758469
• LogD (pH = 7.4): 2.00796
• Log P: 2.0357978
• Molar Refractivity: 103.829 cm^3
• Polarizability: 40.800323 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0