1-[3-({[(2-chlorophenyl)methyl]amino}methyl)-5,6,7-trimethoxyquinolin-2-yl]piperidin-3-ol

• ChemBase ID: 361441
• Molecular Formular: C25H30ClN3O4
• Molecular Mass: 471.9764
• Monoisotopic Mass: 471.19248414
• SMILES: c1(nc2c(c(c(c(c2)OC)OC)OC)cc1CNCc1c(Cl)cccc1)N1CC(O)CCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1ccccc1Cl)c(n2)N1CCCC(C1)O
• InChI: InChI=1S/C25H30ClN3O4/c1-31-22-12-21-19(23(32-2)24(22)33-3)11-17(14-27-13-16-7-4-5-9-20(16)26)25(28-21)29-10-6-8-18(30)15-29/h4-5,7,9,11-12,18,27,30H,6,8,10,13-15H2,1-3H3
• InChIKey: FSTZKRDIPBJNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(2-chlorophenyl)methyl]amino}methyl)-5,6,7-trimethoxyquinolin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-({[(2-chlorophenyl)methyl]amino}methyl)-5,6,7-trimethoxyquinolin-2-yl]piperidin-3-ol
• Synonyms: 1-(3-{[(2-chlorobenzyl)amino]methyl}-5,6,7-trimethoxy-2-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5200508
• LogD (pH = 7.4): 3.4157538
• Log P: 4.022717
• Molar Refractivity: 130.2799 cm^3
• Polarizability: 51.389812 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.26
• LOG S: -5.03
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 5