N-(5-chloro-2-methoxyphenyl)-3-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanamide

• ChemBase ID: 564527
• Molecular Formular: C23H25ClN4O3
• Molecular Mass: 440.9226
• Monoisotopic Mass: 440.16151836
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1nc2n(c1)cccc2)Cl
• InChI: InChI=1S/C23H25ClN4O3/c1-31-20-9-8-17(24)13-18(20)26-22(29)10-7-16-5-4-12-28(14-16)23(30)19-15-27-11-3-2-6-21(27)25-19/h2-3,6,8-9,11,13,15-16H,4-5,7,10,12,14H2,1H3,(H,26,29)
• InChIKey: IIYOHQMWZKMQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1038134
• LogD (pH = 7.4): 3.1082401
• Log P: 3.108302
• Molar Refractivity: 121.4625 cm^3
• Polarizability: 45.334724 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -6.47
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5