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

• ChemBase ID: 316311
• Molecular Formular: C28H30ClN5O2
• Molecular Mass: 504.0231
• Monoisotopic Mass: 503.20880291
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCCCOc1ccc(CN2CCN(c3c(Cl)cccc3)CC2)cc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C28H30ClN5O2/c29-24-6-1-2-7-26(24)33-17-15-32(16-18-33)20-22-9-11-23(12-10-22)36-19-5-13-30-28(35)25-21-34-14-4-3-8-27(34)31-25/h1-4,6-12,14,21H,5,13,15-20H2,(H,30,35)
• InChIKey: NAMLTKKNPHKDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-[3-(4-{[4-(2-chlorophenyl)-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): 2.7200396
• LogD (pH = 7.4): 4.069529
• Log P: 4.2074065
• Molar Refractivity: 144.8532 cm^3
• Polarizability: 54.52601 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.16
• LOG S: -6.61
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 9