ethyl 1-(2-hydroxy-6-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 857061
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)c(nc(cc1)C)O
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1ccc(nc1O)C
• InChI: InChI=1S/C24H30N2O4/c1-3-30-23(29)24(14-7-11-19-9-5-4-6-10-19)15-8-16-26(17-24)22(28)20-13-12-18(2)25-21(20)27/h4-6,9-10,12-13H,3,7-8,11,14-17H2,1-2H3,(H,25,27)
• InChIKey: MORBYAIISSVMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-hydroxy-6-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-hydroxy-6-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(2-hydroxy-6-methyl-3-pyridinyl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.181577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8809505
• LogD (pH = 7.4): 4.8803635
• Log P: 4.8810725
• Molar Refractivity: 115.8034 cm^3
• Polarizability: 44.45495 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.93
• LOG S: -5.54
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6