2-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-6-methylquinolin-4-ol

• ChemBase ID: 483861
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c12c(nc(cc1O)CNCCN1C(CO)CCCC1)ccc(c2)C
• Canonical SMILES: OCC1CCCCN1CCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H27N3O2/c1-14-5-6-18-17(10-14)19(24)11-15(21-18)12-20-7-9-22-8-3-2-4-16(22)13-23/h5-6,10-11,16,20,23H,2-4,7-9,12-13H2,1H3,(H,21,24)
• InChIKey: HXXACSBABQJMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-6-methylquinolin-4-ol
• Synonyms: 2-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.407202
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.66170436
• LogD (pH = 7.4): 1.0927373
• Log P: 2.219253
• Molar Refractivity: 95.8508 cm^3
• Polarizability: 38.848995 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.04
• LOG S: -3.19
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6