3-(hydroxymethyl)-1-(8-methoxyquinolin-2-yl)piperidin-3-ol

• ChemBase ID: 694512
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: n1c(N2CC(O)(CO)CCC2)ccc2c1c(OC)ccc2
• Canonical SMILES: OCC1(O)CCCN(C1)c1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C16H20N2O3/c1-21-13-5-2-4-12-6-7-14(17-15(12)13)18-9-3-8-16(20,10-18)11-19/h2,4-7,19-20H,3,8-11H2,1H3
• InChIKey: WVPNUQSVUSHZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-(8-methoxyquinolin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-(8-methoxyquinolin-2-yl)piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-(8-methoxy-2-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6714442
• LogD (pH = 7.4): 1.684688
• Log P: 1.6848599
• Molar Refractivity: 80.87 cm^3
• Polarizability: 32.15497 Å^3
• Polar Surface Area: 65.82 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: -0.47
• LOG S: -0.9
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3