2-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 384675
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H21N3O2/c25-20-11-17(23-19-8-2-1-7-18(19)20)14-24-10-4-6-16(13-24)21(26)15-5-3-9-22-12-15/h1-3,5,7-9,11-12,16H,4,6,10,13-14H2,(H,23,25)
• InChIKey: MXCXWQXLOMHYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: {1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}(pyridin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.025418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4780324
• LogD (pH = 7.4): 2.5474138
• Log P: 2.6157885
• Molar Refractivity: 99.8688 cm^3
• Polarizability: 40.00314 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -3.08
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4