tert-butyl 4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 284482
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)(N1CC(C(CC1)c1ccc(cc1)OCC)O)OC(C)(C)C
• Canonical SMILES: CCOc1ccc(cc1)C1CCN(CC1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO4/c1-5-22-14-8-6-13(7-9-14)15-10-11-19(12-16(15)20)17(21)23-18(2,3)4/h6-9,15-16,20H,5,10-12H2,1-4H3
• InChIKey: ZXNSWNJZNTTWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502162
• PubChem SID: 180670013
• PubChem CID: 54595999

CALCULATED PROPERTIES

• Acid pKa: 14.480607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5636907
• LogD (pH = 7.4): 2.5636907
• Log P: 2.5636907
• Molar Refractivity: 88.9704 cm^3
• Polarizability: 34.898415 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.613

Product Information

• Purity: 95%