1-methylpiperidin-4-yl 2-hydroxy-2,2-diphenylacetate

• ChemBase ID: 127256
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: CN1CCC(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: CN1CCC(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C20H23NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3
• InChIKey: UGYPGJCVNPPUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-4-yl 2-hydroxy-2,2-diphenylacetate
• IUPAC Traditional name: enpiperate
• Synonyms: Enpiperate

Database IDs

• CAS Number: 3608-67-1
• PubChem SID: 162221577
• PubChem CID: 77157
• IUPHAR ligand ID: 352
• Wikipedia Title: Enpiperate

CALCULATED PROPERTIES

• Acid pKa: 11.051515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3052844
• LogD (pH = 7.4): 1.395576
• Log P: 2.7302473
• Molar Refractivity: 93.7023 cm^3
• Polarizability: 36.82625 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true