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

• ChemBase ID: 476967
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCCc1c[nH]nc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H23N5O2/c25-17(7-3-4-14-12-20-21-13-14)24-10-8-19(9-11-24)18(26)22-15-5-1-2-6-16(15)23-19/h1-2,5-6,12-13,23H,3-4,7-11H2,(H,20,21)(H,22,26)
• InChIKey: VURTVVBARGRGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.0
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3
• Log P: 1.43

JChem

• Molar Refractivity: 101.9291 cm^3
• Polarizability: 37.248596 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.954514
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8943898
• LogD (pH = 7.4): 0.8945686
• Log P: 0.8945721