1-methylpiperidin-4-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

• ChemBase ID: 127204
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: C1CN(C)CCC1OC(=O)C(O)(C1CCCC1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)OC(=O)C(c1ccccc1)(C1CCCC1)O
• InChI: InChI=1S/C19H27NO3/c1-20-13-11-17(12-14-20)23-18(21)19(22,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3
• InChIKey: DZFJGXMHIMAYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-4-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: 1-methylpiperidin-4-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• Synonyms: EA-3443

Database IDs

• CAS Number: 37830-21-0
• PubChem SID: 162221526
• PubChem CID: 37838
• Wikipedia Title: EA-3443

CALCULATED PROPERTIES

• Acid pKa: 11.535915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22132821
• LogD (pH = 7.4): 1.4795939
• Log P: 2.8142083
• Molar Refractivity: 90.0327 cm^3
• Polarizability: 35.713936 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true