{1-[7-(methylsulfanyl)-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-yl}methanol

• ChemBase ID: 846955
• Molecular Formular: C27H35N3O4S
• Molecular Mass: 497.6495
• Monoisotopic Mass: 497.23482762
• SMILES: c1(nc2c(cc1CNCc1cc(c(c(c1)OC)OC)OC)ccc(c2)SC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(SC)ccc2cc1CNCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H35N3O4S/c1-32-24-10-19(11-25(33-2)26(24)34-3)14-28-15-21-12-20-7-8-22(35-4)13-23(20)29-27(21)30-9-5-6-18(16-30)17-31/h7-8,10-13,18,28,31H,5-6,9,14-17H2,1-4H3
• InChIKey: YYUMANAUMXJHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[7-(methylsulfanyl)-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[7-(methylsulfanyl)-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-yl}methanol
• Synonyms: [1-(7-(methylthio)-3-{[(3,4,5-trimethoxybenzyl)amino]methyl}-2-quinolinyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5005128
• LogD (pH = 7.4): 3.2343588
• Log P: 4.0916443
• Molar Refractivity: 143.174 cm^3
• Polarizability: 56.25847 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.24
• LOG S: -5.06
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 6