2-methylpropyl 4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxylate

• ChemBase ID: 720908
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C16H24N2O3/c1-12(2)11-21-15(19)18-8-6-16(20,7-9-18)14-5-4-13(3)10-17-14/h4-5,10,12,20H,6-9,11H2,1-3H3
• InChIKey: AHMJXYWSIFSGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxylate
• Synonyms: isobutyl 4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8099691
• LogD (pH = 7.4): 1.9268254
• Log P: 1.9285588
• Molar Refractivity: 80.3659 cm^3
• Polarizability: 31.40682 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.65
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4