ethyl 1-[3-({imidazo[1,2-a]pyridin-2-ylmethyl}carbamoyl)-6-(thiophen-2-yl)pyridin-2-yl]piperidine-3-carboxylate

• ChemBase ID: 417122
• Molecular Formular: C26H27N5O3S
• Molecular Mass: 489.58928
• Monoisotopic Mass: 489.18346075
• SMILES: c1(c(C(=O)NCc2nc3n(c2)cccc3)ccc(n1)c1sccc1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)NCc1nc2n(c1)cccc2)c1cccs1
• InChI: InChI=1S/C26H27N5O3S/c1-2-34-26(33)18-7-5-13-31(16-18)24-20(10-11-21(29-24)22-8-6-14-35-22)25(32)27-15-19-17-30-12-4-3-9-23(30)28-19/h3-4,6,8-12,14,17-18H,2,5,7,13,15-16H2,1H3,(H,27,32)
• InChIKey: BJSMBVXKSDNSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-({imidazo[1,2-a]pyridin-2-ylmethyl}carbamoyl)-6-(thiophen-2-yl)pyridin-2-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-({imidazo[1,2-a]pyridin-2-ylmethyl}carbamoyl)-6-(thiophen-2-yl)pyridin-2-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[3-{[(imidazo[1,2-a]pyridin-2-ylmethyl)amino]carbonyl}-6-(2-thienyl)-2-pyridinyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1274369
• LogD (pH = 7.4): 3.6524448
• Log P: 3.6665835
• Molar Refractivity: 135.9868 cm^3
• Polarizability: 52.181595 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.4
• LOG S: -8.45
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6