1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol

• ChemBase ID: 665623
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(O)CCC1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCCC(C1)O)c1cccc(c1)C
• InChI: InChI=1S/C23H26N2O2/c1-16-5-3-6-18(11-16)23-19(14-25-10-4-7-20(26)15-25)12-17-8-9-21(27-2)13-22(17)24-23/h3,5-6,8-9,11-13,20,26H,4,7,10,14-15H2,1-2H3
• InChIKey: MIJYWZYIUKTVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0300854
• LogD (pH = 7.4): 2.6188428
• Log P: 4.2365856
• Molar Refractivity: 108.2941 cm^3
• Polarizability: 44.75514 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -4.04
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4