4-(3-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}propoxy)benzamide

• ChemBase ID: 655202
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C1N(CCCOc2ccc(cc2)C(=O)N)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C22H26N4O3/c23-20(27)16-6-8-17(9-7-16)29-15-3-14-26-19-5-2-1-4-18(19)25-22(21(26)28)10-12-24-13-11-22/h1-2,4-9,24-25H,3,10-15H2,(H2,23,27)
• InChIKey: QXOOMQXSJORCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912344
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5268207
• LogD (pH = 7.4): -1.635158
• Log P: 0.6756844
• Molar Refractivity: 112.3638 cm^3
• Polarizability: 42.41383 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.91
• LOG S: -3.71
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6