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

• ChemBase ID: 850506
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(C2CN(C(=O)c3nc4c(cc3)cccc4)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-2-3-13-25-15-12-23-21(25)18-8-6-14-26(16-18)22(27)20-11-10-17-7-4-5-9-19(17)24-20/h4-5,7,9-12,15,18H,2-3,6,8,13-14,16H2,1H3
• InChIKey: BDLOROYDLHUFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 2-{[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): 3.1247869
• LogD (pH = 7.4): 3.763605
• Log P: 3.7925227
• Molar Refractivity: 106.2871 cm^3
• Polarizability: 41.972572 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: 2.5
• LOG S: -3.98
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5