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

• ChemBase ID: 610106
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O/c26-19-20(24-17-8-4-3-7-16(17)23-19)9-11-25(12-10-20)13-18-21-14-5-1-2-6-15(14)22-18/h1-8,24H,9-13H2,(H,21,22)(H,23,26)
• InChIKey: LOKACQYKUWMWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466717
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.20953226
• LogD (pH = 7.4): 1.5757425
• Log P: 1.7239144
• Molar Refractivity: 102.8967 cm^3
• Polarizability: 39.546093 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.69
• LOG S: -4.03
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2