N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 422477
• Molecular Formular: C30H35N5O2
• Molecular Mass: 497.6312
• Monoisotopic Mass: 497.27907539
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H35N5O2/c1-23-8-5-11-28(24(23)2)34-17-15-33(16-18-34)21-25-9-6-10-26(20-25)37-19-7-13-31-30(36)27-22-35-14-4-3-12-29(35)32-27/h3-6,8-12,14,20,22H,7,13,15-19,21H2,1-2H3,(H,31,36)
• InChIKey: NHYRUGPHNWQCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.679303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4119236
• LogD (pH = 7.4): 4.1310387
• Log P: 4.6302047
• Molar Refractivity: 150.1308 cm^3
• Polarizability: 56.195133 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.49
• LOG S: -7.25
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 9