7-fluoro-4-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]quinazoline

• ChemBase ID: 546650
• Molecular Formular: C15H15FN6
• Molecular Mass: 298.3182032
• Monoisotopic Mass: 298.13422273
• SMILES: c1(c2c(ncn1)cc(cc2)F)N1CCC(n2cnnc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C15H15FN6/c16-11-1-2-13-14(7-11)17-8-18-15(13)21-5-3-12(4-6-21)22-9-19-20-10-22/h1-2,7-10,12H,3-6H2
• InChIKey: IJFMJCDKZCAGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]quinazoline
• IUPAC Traditional name: 7-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]quinazoline
• Synonyms: 7-fluoro-4-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1980499
• LogD (pH = 7.4): 1.2245541
• Log P: 1.2249027
• Molar Refractivity: 83.3477 cm^3
• Polarizability: 30.775856 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.69
• LOG S: -3.72
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2