1-[4-(trifluoromethyl)pyridin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 438405
• Molecular Formular: C18H17F3N4O
• Molecular Mass: 362.3489896
• Monoisotopic Mass: 362.13544584
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1cc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O/c19-18(20,21)12-5-8-22-15(11-12)25-9-6-17(7-10-25)16(26)23-13-3-1-2-4-14(13)24-17/h1-5,8,11,24H,6-7,9-10H2,(H,23,26)
• InChIKey: HUPMKBBELDVJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyridin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyridin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[4-(trifluoromethyl)-2-pyridinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1319625
• LogD (pH = 7.4): 2.764616
• Log P: 2.7857704
• Molar Refractivity: 94.6754 cm^3
• Polarizability: 33.195427 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -4.41
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 2