3-{2-[4-(3-methylbut-2-en-1-yl)piperazin-1-yl]-2-phenylethyl}phenol

• ChemBase ID: 125628
• Molecular Formular: C23H30N2O
• Molecular Mass: 350.4971
• Monoisotopic Mass: 350.23581359
• SMILES: c1c(O)cccc1CC(c1ccccc1)N1CCN(CC1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN(CC1)C(c1ccccc1)Cc1cccc(c1)O)C
• InChI: InChI=1S/C23H30N2O/c1-19(2)11-12-24-13-15-25(16-14-24)23(21-8-4-3-5-9-21)18-20-7-6-10-22(26)17-20/h3-11,17,23,26H,12-16,18H2,1-2H3
• InChIKey: WLHCNEPBQJOHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3-methylbut-2-en-1-yl)piperazin-1-yl]-2-phenylethyl}phenol
• IUPAC Traditional name: 3-{2-[4-(3-methylbut-2-en-1-yl)piperazin-1-yl]-2-phenylethyl}phenol
• Synonyms: AD-1211; AD-1211

Database IDs

• CAS Number: 83374-58-7
• PubChem SID: 162219978
• PubChem CID: 173526
• Chemspider ID: 26286944
• Wikipedia Title: AD-1211

CALCULATED PROPERTIES

• Acid pKa: 10.091905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7951376
• LogD (pH = 7.4): 3.4661167
• Log P: 4.637848
• Molar Refractivity: 110.7877 cm^3
• Polarizability: 42.863792 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true