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

• ChemBase ID: 849299
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCCOC
• Canonical SMILES: COCCCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H23N3O2/c1-21-12-4-11-19-14-6-3-2-5-13(14)18-16(15(19)20)7-9-17-10-8-16/h2-3,5-6,17-18H,4,7-12H2,1H3
• InChIKey: CBLNDWPCJRCOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.068486
• LogD (pH = 7.4): -2.1768305
• Log P: 0.13401897
• Molar Refractivity: 83.7767 cm^3
• Polarizability: 31.840502 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.33
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4