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

• ChemBase ID: 605990
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H27N5O/c1-2-3-8-18-21-13-15(22-18)14-25-11-9-20(10-12-25)19(26)23-16-6-4-5-7-17(16)24-20/h4-7,13,24H,2-3,8-12,14H2,1H3,(H,21,22)(H,23,26)
• InChIKey: CAEKLDJWTGHCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8015785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34233466
• LogD (pH = 7.4): 1.7824353
• Log P: 2.0402296
• Molar Refractivity: 105.3614 cm^3
• Polarizability: 39.31842 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.74
• LOG S: -3.26
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5