6-fluoro-4-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 317861
• Molecular Formular: C17H18FN5O2
• Molecular Mass: 343.3555232
• Monoisotopic Mass: 343.14445306
• SMILES: C1(C(=O)N2CCC(n3cnnc3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)n1cnnc1)F
• InChI: InChI=1S/C17H18FN5O2/c18-11-1-2-15-13(7-11)14(8-16(24)21-15)17(25)22-5-3-12(4-6-22)23-9-19-20-10-23/h1-2,7,9-10,12,14H,3-6,8H2,(H,21,24)
• InChIKey: GKGPOSPUMOXARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-fluoro-4-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5231501
• LogD (pH = 7.4): -0.52289176
• Log P: -0.5228883
• Molar Refractivity: 91.8465 cm^3
• Polarizability: 33.139828 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.21
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2