2-[(4-hydroxyazepan-1-yl)methyl]-6-methylquinolin-4-ol

• ChemBase ID: 373727
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c12c(nc(cc1O)CN1CCC(O)CCC1)ccc(c2)C
• Canonical SMILES: OC1CCCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N2O2/c1-12-4-5-16-15(9-12)17(21)10-13(18-16)11-19-7-2-3-14(20)6-8-19/h4-5,9-10,14,20H,2-3,6-8,11H2,1H3,(H,18,21)
• InChIKey: ZYXFBNANNGOXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxyazepan-1-yl)methyl]-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-[(4-hydroxyazepan-1-yl)methyl]-6-methylquinolin-4-ol
• Synonyms: 2-[(4-hydroxyazepan-1-yl)methyl]-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.264798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13843875
• LogD (pH = 7.4): 1.7948139
• Log P: 2.1990476
• Molar Refractivity: 83.3908 cm^3
• Polarizability: 33.635395 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -2.04
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2