8-chloro-2-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 842062
• Molecular Formular: C19H20ClN3O
• Molecular Mass: 341.8346
• Monoisotopic Mass: 341.12948996
• SMILES: c12nc(cc(c1cccc2Cl)O)CN(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(c1cccnc1)N(Cc1cc(O)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C19H20ClN3O/c1-3-17(13-6-5-9-21-11-13)23(2)12-14-10-18(24)15-7-4-8-16(20)19(15)22-14/h4-11,17H,3,12H2,1-2H3,(H,22,24)
• InChIKey: BRZXVUCDZWCHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-{[methyl(1-pyridin-3-ylpropyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.914916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.360772
• LogD (pH = 7.4): 3.7356985
• Log P: 3.9001465
• Molar Refractivity: 96.184 cm^3
• Polarizability: 38.87243 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -2.64
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5