2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-5,7-dimethylquinolin-8-ol

• ChemBase ID: 715462
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(O)c(cc2C)C)N1CCCC(C1)c1[nH]ccn1
• InChI: InChI=1S/C20H22N4O2/c1-12-10-13(2)18(25)17-15(12)5-6-16(23-17)20(26)24-9-3-4-14(11-24)19-21-7-8-22-19/h5-8,10,14,25H,3-4,9,11H2,1-2H3,(H,21,22)
• InChIKey: CWWJGUHEVMBJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-5,7-dimethylquinolin-8-ol
• IUPAC Traditional name: 2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-5,7-dimethylquinolin-8-ol
• Synonyms: 2-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5,7-dimethyl-8-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.62371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2121055
• LogD (pH = 7.4): 2.9229283
• Log P: 2.968225
• Molar Refractivity: 99.5801 cm^3
• Polarizability: 38.802193 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.35
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2