4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 153703
• Molecular Formular: C23H30ClF2N3O
• Molecular Mass: 437.9536064
• Monoisotopic Mass: 437.20454672
• SMILES: CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F.Cl
• Canonical SMILES: CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C23H29F2N3O.ClH/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19;/h5-12,22H,2-4,13-17H2,1H3,(H,26,29);1H
• InChIKey: OEQHKNWFXHBJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: amperozide hydrochloride
• Synonyms: 4-[4,4-bis(4-Fluorophenyl)butyl]-N-ethyl-1-piperazinecarboxamide hydrochloride; Amperozide hydrochloride

Database IDs

• MDL Number: MFCD04039994
• PubChem SID: 24278786; 162247842
• PubChem CID: 73334

CALCULATED PROPERTIES

• Acid pKa: 15.605964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.073881
• LogD (pH = 7.4): 3.7330565
• Log P: 4.1196203
• Molar Refractivity: 112.2774 cm^3
• Polarizability: 42.556065 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble14 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H29N3OF2 · HCl

DETAILS

Sigma Aldrich - A6976

Biochem/physiol Actions
Atypical antipsychotic drug with high affinity for serotonin receptors and low affinity for D2 dopamine receptors.