3-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzonitrile

• ChemBase ID: 477964
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C20H20N4O/c21-13-15-4-3-5-16(12-15)14-24-18-7-2-1-6-17(18)23-20(19(24)25)8-10-22-11-9-20/h1-7,12,22-23H,8-11,14H2
• InChIKey: ZSIUFAQRFUHRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzonitrile
• IUPAC Traditional name: 3-{3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzonitrile
• Synonyms: 3-[(3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5009009
• LogD (pH = 7.4): -0.6092454
• Log P: 1.701604
• Molar Refractivity: 98.202 cm^3
• Polarizability: 37.046604 Å^3
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.79
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 2