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

• ChemBase ID: 764872
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H25N5O/c1-2-10-24-13-9-20-17(24)14-23-11-7-19(8-12-23)18(25)21-15-5-3-4-6-16(15)22-19/h3-6,9,13,22H,2,7-8,10-12,14H2,1H3,(H,21,25)
• InChIKey: CLTPTYFUYFJYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.095936276
• LogD (pH = 7.4): 1.3007383
• Log P: 1.4221926
• Molar Refractivity: 101.1103 cm^3
• Polarizability: 37.474434 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -3.52
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4