N-{2-[1-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase ID: 709966
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1ccc2c(n1)c(O)c(cc2C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-12-14(2)20(26)19-17(13)7-8-18(23-19)21(27)24-11-5-4-6-16(24)9-10-22-15(3)25/h7-8,12,16,26H,4-6,9-11H2,1-3H3,(H,22,25)
• InChIKey: KAMMHACQXQZRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[1-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)piperidin-2-yl]ethyl}acetamide
• Synonyms: N-(2-{1-[(8-hydroxy-5,7-dimethyl-2-quinolinyl)carbonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.623536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.529877
• LogD (pH = 7.4): 2.5274053
• Log P: 2.5299764
• Molar Refractivity: 104.6136 cm^3
• Polarizability: 40.968323 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.52
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4