tert-butyl 3-hydroxy-4-(4-propylphenyl)piperidine-1-carboxylate

• ChemBase ID: 284557
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: C(=O)(N1CC(C(CC1)c1ccc(cc1)CCC)O)OC(C)(C)C
• Canonical SMILES: CCCc1ccc(cc1)C1CCN(CC1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H29NO3/c1-5-6-14-7-9-15(10-8-14)16-11-12-20(13-17(16)21)18(22)23-19(2,3)4/h7-10,16-17,21H,5-6,11-13H2,1-4H3
• InChIKey: DZNFOHLHKBCPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-4-(4-propylphenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-4-(4-propylphenyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-hydroxy-4-(4-propylphenyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502210
• PubChem SID: 180670088
• PubChem CID: 54596050

CALCULATED PROPERTIES

• Acid pKa: 14.475878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7671127
• LogD (pH = 7.4): 3.7671125
• Log P: 3.7671127
• Molar Refractivity: 92.0018 cm^3
• Polarizability: 35.97847 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.722

Product Information

• Purity: 95%