8-methoxy-5-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]quinoline

• ChemBase ID: 864851
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c(n(nc1c1c2c(nccc2)c(cc1)OC)C)N1CCCCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1nn(c(n1)N1CCCCC1)C
• InChI: InChI=1S/C18H21N5O/c1-22-18(23-11-4-3-5-12-23)20-17(21-22)14-8-9-15(24-2)16-13(14)7-6-10-19-16/h6-10H,3-5,11-12H2,1-2H3
• InChIKey: OOEGNBVHSYRRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-5-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]quinoline
• IUPAC Traditional name: 8-methoxy-5-[1-methyl-5-(piperidin-1-yl)-1,2,4-triazol-3-yl]quinoline
• Synonyms: 8-methoxy-5-(1-methyl-5-piperidin-1-yl-1H-1,2,4-triazol-3-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6716876
• LogD (pH = 7.4): 3.6721566
• Log P: 3.6721625
• Molar Refractivity: 115.975 cm^3
• Polarizability: 37.053738 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -3.49
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3