1-methylpiperidin-3-yl 2-hydroxy-2,2-diphenylacetate

• ChemBase ID: 128510
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: O=C(OC1CCCN(C)C1)C(O)(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C20H23NO3/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,23H,8,13-15H2,1H3
• InChIKey: ZBEILXWHVSVDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-3-yl 2-hydroxy-2,2-diphenylacetate
• IUPAC Traditional name: N-methyl-3-piperidyl benzilate
• Synonyms: N-Methyl-3-piperidyl benzilate

Database IDs

• CAS Number: 3321-80-0
• PubChem SID: 162222817
• PubChem CID: 62495
• CHEMBL: 139948
• Chemspider ID: 56274
• Wikipedia Title: N-Methyl-3-piperidyl_benzilate

CALCULATED PROPERTIES

• Acid pKa: 11.049394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9092387
• LogD (pH = 7.4): 2.6402707
• Log P: 3.1876502
• Molar Refractivity: 93.4815 cm^3
• Polarizability: 36.82625 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (US)