4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,8-dimethylquinoline

• ChemBase ID: 355267
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C22H26N4O/c1-4-25-12-10-23-21(25)17-8-6-11-26(14-17)22(27)19-13-16(3)24-20-15(2)7-5-9-18(19)20/h5,7,9-10,12-13,17H,4,6,8,11,14H2,1-3H3
• InChIKey: SRLJXWPAQVTATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,8-dimethylquinoline
• IUPAC Traditional name: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2,8-dimethylquinoline
• Synonyms: 4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2,8-dimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4116867
• LogD (pH = 7.4): 3.0552726
• Log P: 3.0843728
• Molar Refractivity: 107.1668 cm^3
• Polarizability: 41.811005 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: 2.17
• LOG S: -3.7
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3