ethyl 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 481105
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C26H31N3O3/c1-3-32-25(31)26(12-7-10-21-8-5-4-6-9-21)13-16-28(17-14-26)24(30)22-19-29-15-11-20(2)18-23(29)27-22/h4-6,8-9,11,15,18-19H,3,7,10,12-14,16-17H2,1-2H3
• InChIKey: PXXWESSQXNVAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.55135
• LogD (pH = 7.4): 4.55609
• Log P: 4.5561504
• Molar Refractivity: 125.776 cm^3
• Polarizability: 47.702785 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.09
• LOG S: -6.82
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6