1-{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}piperidin-3-ol

• ChemBase ID: 782048
• Molecular Formular: C23H25ClN2O3
• Molecular Mass: 412.9092
• Monoisotopic Mass: 412.15537035
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1CC(O)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c2c1cc(CN1CCCC(C1)O)c(n2)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C23H25ClN2O3/c1-28-20-8-9-21(29-2)23-19(20)12-16(13-26-10-4-7-18(27)14-26)22(25-23)15-5-3-6-17(24)11-15/h3,5-6,8-9,11-12,18,27H,4,7,10,13-14H2,1-2H3
• InChIKey: QHMLCQBQFOJDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.206894
• LogD (pH = 7.4): 2.9353526
• Log P: 4.1695375
• Molar Refractivity: 114.5209 cm^3
• Polarizability: 47.279816 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -4.46
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5