8-chloro-2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 548510
• Molecular Formular: C18H18ClN3O
• Molecular Mass: 327.80802
• Monoisotopic Mass: 327.11383989
• SMILES: c12nc(cc(c1cccc2Cl)O)CN(C(c1ccncc1)C)C
• Canonical SMILES: CN(C(c1ccncc1)C)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H18ClN3O/c1-12(13-6-8-20-9-7-13)22(2)11-14-10-17(23)15-4-3-5-16(19)18(15)21-14/h3-10,12H,11H2,1-2H3,(H,21,23)
• InChIKey: DUVOUFCFRDXOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-{[methyl(1-pyridin-4-ylethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.910069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0083091
• LogD (pH = 7.4): 3.2615016
• Log P: 3.3776243
• Molar Refractivity: 91.66 cm^3
• Polarizability: 37.02723 Å^3
• Polar Surface Area: 49.25 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: 3.28
• LOG S: -2.08
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4