6-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 464894
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H27N3O/c1-14-6-7-19-18(9-14)20(24)10-16(21-19)11-22-12-17(13-22)23-8-4-3-5-15(23)2/h6-7,9-10,15,17H,3-5,8,11-13H2,1-2H3,(H,21,24)
• InChIKey: ZZNBGDNTYVMBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.477052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5354545
• LogD (pH = 7.4): 2.2374659
• Log P: 3.537453
• Molar Refractivity: 97.303 cm^3
• Polarizability: 39.373634 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: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.15
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3