6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 680370
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C2CN(C(=O)c3cc4c(nccc4)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H24N4O2/c1-27-13-12-24-11-9-23-20(24)18-5-3-10-25(15-18)21(26)17-6-7-19-16(14-17)4-2-8-22-19/h2,4,6-9,11,14,18H,3,5,10,12-13,15H2,1H3
• InChIKey: NIYLLJQFALYUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}quinoline
• Synonyms: 6-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3639252
• LogD (pH = 7.4): 2.0078073
• Log P: 2.0357978
• Molar Refractivity: 103.829 cm^3
• Polarizability: 40.797203 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.55
• LOG S: -2.33
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5