1-(2-{imidazo[1,2-a]pyridin-6-ylformamido}ethyl)piperidine-3-carboxamide

• ChemBase ID: 558948
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C16H21N5O2/c17-15(22)12-2-1-7-20(10-12)8-5-19-16(23)13-3-4-14-18-6-9-21(14)11-13/h3-4,6,9,11-12H,1-2,5,7-8,10H2,(H2,17,22)(H,19,23)
• InChIKey: TUWOMXHNSBPIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{imidazo[1,2-a]pyridin-6-ylformamido}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{imidazo[1,2-a]pyridin-6-ylformamido}ethyl)piperidine-3-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.914961
• LogD (pH = 7.4): -1.6054949
• Log P: -0.7254142
• Molar Refractivity: 87.9807 cm^3
• Polarizability: 32.883106 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.0
• LOG S: -1.96
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 5