N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanamide

• ChemBase ID: 492535
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C25H30N4O4/c1-32-20-10-9-19(22(14-20)33-2)15-26-24(30)11-8-18-6-5-13-29(16-18)25(31)21-17-28-12-4-3-7-23(28)27-21/h3-4,7,9-10,12,14,17-18H,5-6,8,11,13,15-16H2,1-2H3,(H,26,30)
• InChIKey: RIKOEFZMFAWQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0490022
• LogD (pH = 7.4): 2.053434
• Log P: 2.0534906
• Molar Refractivity: 126.1751 cm^3
• Polarizability: 47.822884 Å^3
• Polar Surface Area: 85.17 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: 1.99
• LOG S: -5.32
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6