4-hydroxy-2-[(3-phenylpiperidin-1-yl)methyl]quinoline-6-carboxamide

• ChemBase ID: 708772
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(nc(cc2O)CN2CC(c3ccccc3)CCC2)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c23-22(27)16-8-9-20-19(11-16)21(26)12-18(24-20)14-25-10-4-7-17(13-25)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H2,23,27)(H,24,26)
• InChIKey: JIEXCQHFQWWRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-[(3-phenylpiperidin-1-yl)methyl]quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-[(3-phenylpiperidin-1-yl)methyl]quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-[(3-phenylpiperidin-1-yl)methyl]quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.616247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61330956
• LogD (pH = 7.4): 2.368669
• Log P: 2.9065316
• Molar Refractivity: 105.7677 cm^3
• Polarizability: 41.76296 Å^3
• Polar Surface Area: 79.45 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: 3.05
• LOG S: -4.44
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4