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

• ChemBase ID: 436596
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C21H25N3O/c25-20-21(12-14-22-15-13-21)23-18-10-4-5-11-19(18)24(20)16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,22-23H,6,9,12-16H2
• InChIKey: NYATVRYAPNJJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6237672
• LogD (pH = 7.4): 0.26788816
• Log P: 2.5787377
• Molar Refractivity: 101.8364 cm^3
• Polarizability: 38.919342 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.6
• LOG S: -4.72
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4