4-phenyl-1-(4-phenylbutyl)piperidine; but-2-enedioic acid

• ChemBase ID: 105390
• Molecular Formular: C25H31NO4
• Molecular Mass: 409.51794
• Monoisotopic Mass: 409.22530848
• SMILES: OC(=O)/C=C/C(=O)O.C(CCc1ccccc1)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCCN1CCC(CC1)c1ccccc1.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C21H27N.C4H4O4/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20;5-3(6)1-2-4(7)8/h1-6,9-10,12-13,21H,7-8,11,14-18H2;1-2H,(H,5,6)(H,7,8)
• InChIKey: OASPNIMFGJVLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(4-phenylbutyl)piperidine; but-2-enedioic acid
• IUPAC Traditional name: 4-ppbp; butenedioic acid
• Synonyms: 4-phenyl-1-(4-phenylbutyl)-piperidine maleate; 4-PPBP maleate; PPBP maleate; 4-PHENYL-1-(4-PHENYLBUTYL)PIPERIDINE MALEATE SALT

Database IDs

• CAS Number: 207572-62-1
• MDL Number: MFCD00209909
• PubChem SID: 162105880
• PubChem CID: 71300190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9264295
• LogD (pH = 7.4): 2.995881
• Log P: 5.3636303
• Molar Refractivity: 95.3433 cm^3
• Polarizability: 37.264584 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: off-white powder

Safety Information

• Storage Condition: desiccated; Room Temperature (15-30°C)
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC); 98%
• Empirical Formula (Hill Notation): C21H27N · xC4H4O4

DETAILS

MP Biomedicals - 02159995

Maleate Salt
Purity: 98%
Sigma ligand.

Sigma Aldrich - P0057

Biochem/physiol Actions
PPBP maleate is a potent σ1 receptor ligand. PPBP is a very potent agonist of σ1 receptor (Ki = 0.8 nM).

REFERENCES

• Glennon, R.A., et al., J. Med. Chem. , 34 : 3360 (1991).