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

• ChemBase ID: 847144
• Molecular Formular: C19H20ClN3O
• Molecular Mass: 341.8346
• Monoisotopic Mass: 341.12948996
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(Cl)cccc1)CC2
• Canonical SMILES: Clc1ccccc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H20ClN3O/c20-15-6-2-1-5-14(15)13-23-11-9-19(10-12-23)18(24)21-16-7-3-4-8-17(16)22-19/h1-8,22H,9-13H2,(H,21,24)
• InChIKey: HCQMLIDQZYFSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7401779
• LogD (pH = 7.4): 2.4587533
• Log P: 2.9685345
• Molar Refractivity: 99.464 cm^3
• Polarizability: 37.08047 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.33
• LOG S: -4.54
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2