phenyl N-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}carbamate

• ChemBase ID: 289997
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: O=C(Oc1ccccc1)Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1
• Canonical SMILES: O=C(Oc1ccccc1)Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C23H23N3O3/c27-21-12-10-20(11-13-21)26-16-14-25(15-17-26)19-8-6-18(7-9-19)24-23(28)29-22-4-2-1-3-5-22/h1-13,27H,14-17H2,(H,24,28)
• InChIKey: IKRKMYDCUZYKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}carbamate
• IUPAC Traditional name: phenyl N-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}carbamate
• Synonyms: Phenyl (4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)carbamate

Database IDs

• CAS Number: 184177-81-9
• PubChem SID: 180675528
• PubChem CID: 1317528

CALCULATED PROPERTIES

• Acid pKa: 10.298017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.004078
• LogD (pH = 7.4): 5.0300064
• Log P: 5.0309243
• Molar Refractivity: 115.2803 cm^3
• Polarizability: 42.741444 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%