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

• ChemBase ID: 523350
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12c(nc(cc2O)CN2CC=C(CC2)C)ccc(c1)C(=O)N
• Canonical SMILES: CC1=CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C17H19N3O2/c1-11-4-6-20(7-5-11)10-13-9-16(21)14-8-12(17(18)22)2-3-15(14)19-13/h2-4,8-9H,5-7,10H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: VVSBKTWXBPNHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6146555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16058558
• LogD (pH = 7.4): 1.448846
• Log P: 1.5885574
• Molar Refractivity: 86.4457 cm^3
• Polarizability: 33.829887 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.03
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3