1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol

• ChemBase ID: 512908
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1CC(O)CCC1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c2c1cc(CN1CCCC(C1)O)c(n2)c1cccc(c1)C)OC
• InChI: InChI=1S/C24H28N2O3/c1-16-6-4-7-17(12-16)23-18(14-26-11-5-8-19(27)15-26)13-20-21(28-2)9-10-22(29-3)24(20)25-23/h4,6-7,9-10,12-13,19,27H,5,8,11,14-15H2,1-3H3
• InChIKey: DRWLUANKPCKQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[5,8-dimethoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.0361285
• LogD (pH = 7.4): 2.7338462
• Log P: 4.078914
• Molar Refractivity: 114.7573 cm^3
• Polarizability: 47.23435 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.885856
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.7
• LOG S: -4.21
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1