5,8-dimethyl-2-({[3-(morpholin-4-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 688670
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c12c(c(cc(n1)CNCCCN1CCOCC1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCCN1CCOCC1)cc2O)C
• InChI: InChI=1S/C19H27N3O2/c1-14-4-5-15(2)19-18(14)17(23)12-16(21-19)13-20-6-3-7-22-8-10-24-11-9-22/h4-5,12,20H,3,6-11,13H2,1-2H3,(H,21,23)
• InChIKey: PJDAGAPEZOEEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethyl-2-({[3-(morpholin-4-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 5,8-dimethyl-2-({[3-(morpholin-4-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 5,8-dimethyl-2-{[(3-morpholin-4-ylpropyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.490831
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0647477
• LogD (pH = 7.4): 1.2069703
• Log P: 2.3541024
• Molar Refractivity: 96.7274 cm^3
• Polarizability: 38.844803 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -2.86
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 6