tert-butyl 4-(4-hydroxybenzoyl)piperazine-1-carboxylate

• ChemBase ID: 116163
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)14(20)12-4-6-13(19)7-5-12/h4-7,19H,8-11H2,1-3H3
• InChIKey: BRPBUWZNHVHHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-hydroxybenzoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-hydroxybenzoyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(4-hydroxybenzoyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD14635732
• PubChem SID: 162102236
• PubChem CID: 23081232

CALCULATED PROPERTIES

• Acid pKa: 8.460185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7144644
• LogD (pH = 7.4): 1.6789275
• Log P: 1.7149376
• Molar Refractivity: 82.6612 cm^3
• Polarizability: 31.549385 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.688

Product Information

• Purity: 95+%