1-methylpiperidin-4-yl 2-hydroxy-3-methyl-2-phenylbutanoate

• ChemBase ID: 127206
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: C1CN(C)CCC1OC(=O)C(O)(C(C)C)c1ccccc1
• Canonical SMILES: CC(C(c1ccccc1)(C(=O)OC1CCN(CC1)C)O)C
• InChI: InChI=1S/C17H25NO3/c1-13(2)17(20,14-7-5-4-6-8-14)16(19)21-15-9-11-18(3)12-10-15/h4-8,13,15,20H,9-12H2,1-3H3
• InChIKey: IFXNWEDGILPSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-4-yl 2-hydroxy-3-methyl-2-phenylbutanoate
• IUPAC Traditional name: 1-methylpiperidin-4-yl 2-hydroxy-3-methyl-2-phenylbutanoate
• Synonyms: EA-3834

Database IDs

• PubChem SID: 162221528
• PubChem CID: 21150216
• Wikipedia Title: EA-3834

CALCULATED PROPERTIES

• Acid pKa: 11.553342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6467397
• LogD (pH = 7.4): 1.0541835
• Log P: 2.388797
• Molar Refractivity: 82.6329 cm^3
• Polarizability: 32.759106 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true