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

• ChemBase ID: 125848
• Molecular Formular: C23H29F2N3O
• Molecular Mass: 401.4926664
• Monoisotopic Mass: 401.227869
• SMILES: CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C23H29F2N3O/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)
• InChIKey: NNAIYOXJNVGUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75558-90-6
• PubChem SID: 162220193
• PubChem CID: 73333
• ATC CODE: QN05AX90
• CHEMBL: 1079935
• Chemspider ID: 66062
• Unique Ingredient Identifier: 0M2W3TAG39
• Wikipedia Title: Amperozide

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