1-(7-chloroquinolin-4-yl)-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase ID: 680088
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1ccnc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-20(2)11-17(22)7-3-9-21(12-17)16-6-8-19-15-10-13(18)4-5-14(15)16/h4-6,8,10,22H,3,7,9,11-12H2,1-2H3
• InChIKey: WNVIDKYARGQQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-chloroquinolin-4-yl)-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC Traditional name: 1-(7-chloroquinolin-4-yl)-3-[(dimethylamino)methyl]piperidin-3-ol
• Synonyms: 1-(7-chloro-4-quinolinyl)-3-[(dimethylamino)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8680761
• LogD (pH = 7.4): 0.67399985
• Log P: 2.5608647
• Molar Refractivity: 90.6249 cm^3
• Polarizability: 36.093437 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.52
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3