1-[4-(4-fluorophenyl)-4-oxobutyl]-4-(piperidin-1-yl)piperidine-4-carboxamide dihydrochloride

• ChemBase ID: 154225
• Molecular Formular: C21H32Cl2FN3O2
• Molecular Mass: 448.4020832
• Monoisotopic Mass: 447.18556086
• SMILES: c1cc(ccc1C(=O)CCCN1CCC(CC1)(C(=O)N)N1CCCCC1)F.Cl.Cl
• Canonical SMILES: O=C(c1ccc(cc1)F)CCCN1CCC(CC1)(N1CCCCC1)C(=O)N.Cl.Cl
• InChI: InChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H
• InChIKey: BMXXSXQVMCXGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-(piperidin-1-yl)piperidine-4-carboxamide dihydrochloride
• IUPAC Traditional name: pipamperone dihydrochloride
• Synonyms: 1′-[4-(4-Fluorophenyl)-4-oxobutyl]-[1,4′-bipiperidine]-4′-carboxamide dihydrochloride; R4050; Pipamperone dihydrochloride

Database IDs

• CAS Number: 2448-68-2
• EC Number: 219-507-5
• MDL Number: MFCD00242980
• PubChem SID: 162248364; 24724576
• PubChem CID: 11705034

CALCULATED PROPERTIES

• Acid pKa: 15.944503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.86421
• LogD (pH = 7.4): 0.5398947
• Log P: 1.8671278
• Molar Refractivity: 105.1003 cm^3
• Polarizability: 40.466053 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ~50 mg/mL
• Apperance: white powder

Safety Information

• RTECS: DW1060000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99% (HPLC)
• Empirical Formula (Hill Notation): C21H30N3O2F · 2HCl

DETAILS

Sigma Aldrich - P3246

Biochem/physiol Actions
D2 dopamine receptor antagonist; 5-HT2 serotonin receptor antagonist; antipsychotic.