3-butyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-methylpiperazin-2-one

• ChemBase ID: 716829
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-3-4-7-16-19(25)21(2)12-13-23(16)18(24)10-9-15-14-22-11-6-5-8-17(22)20-15/h5-6,8,11,14,16H,3-4,7,9-10,12-13H2,1-2H3
• InChIKey: CFQNCDADORFZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-methylpiperazin-2-one
• IUPAC Traditional name: 3-butyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-methylpiperazin-2-one
• Synonyms: 3-butyl-4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5441067
• LogD (pH = 7.4): 1.2561117
• Log P: 1.2834837
• Molar Refractivity: 96.9879 cm^3
• Polarizability: 37.07604 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -3.49
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 6