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

• ChemBase ID: 731677
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(C2CN(C(=O)c3cc4c(nc3)cccc4)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-2-3-11-25-13-10-23-21(25)18-8-6-12-26(16-18)22(27)19-14-17-7-4-5-9-20(17)24-15-19/h4-5,7,9-10,13-15,18H,2-3,6,8,11-12,16H2,1H3
• InChIKey: IIHVEBIKBCKVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 3-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 3-{[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): 2.737592
• LogD (pH = 7.4): 3.3777378
• Log P: 3.4066722
• Molar Refractivity: 106.6591 cm^3
• Polarizability: 41.968056 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: 2.78
• LOG S: -4.22
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5