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

• ChemBase ID: 397567
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C20H23N3O/c24-19-20(11-13-21-14-12-20)22-17-8-4-5-9-18(17)23(19)15-10-16-6-2-1-3-7-16/h1-9,21-22H,10-15H2
• InChIKey: CMWKNUPQZGKFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.910981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0683359
• LogD (pH = 7.4): -0.17668049
• Log P: 2.134169
• Molar Refractivity: 97.2354 cm^3
• Polarizability: 37.07412 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.17
• LOG S: -4.25
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3