1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine

• ChemBase ID: 127535
• Molecular Formular: C28H34N2O
• Molecular Mass: 414.58236
• Monoisotopic Mass: 414.26711372
• SMILES: C1CN(CCN1CCCc1ccccc1)CCOC(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2
• InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine
• IUPAC Traditional name: 1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine
• Synonyms: GBR-12935

Database IDs

• CAS Number: 76778-22-8
• PubChem SID: 162221854
• PubChem CID: 3456
• Wikipedia Title: GBR-12935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0109053
• LogD (pH = 7.4): 4.745644
• Log P: 5.95673
• Molar Refractivity: 129.9457 cm^3
• Polarizability: 50.974483 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false