4-(4-acetylphenyl)-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}benzamide

• ChemBase ID: 154210
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: CC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)NCCCCN1CCN(CC1)c1ccccc1OC
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C30H35N3O3/c1-23(34)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(35)31-17-5-6-18-32-19-21-33(22-20-32)28-7-3-4-8-29(28)36-2/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,31,35)
• InChIKey: JARNORYOPMINDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylphenyl)-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}benzamide
• IUPAC Traditional name: 4-(4-acetylphenyl)-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}benzamide
• Synonyms: 4′-Acetyl-N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-[1,1′-biphenyl]-4-carboxamide; GR 103691

Database IDs

• CAS Number: 162408-66-4
• MDL Number: MFCD00936840
• PubChem SID: 162248349; 24724488
• PubChem CID: 4302960

CALCULATED PROPERTIES

• Acid pKa: 14.86645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0298522
• LogD (pH = 7.4): 3.7847078
• Log P: 4.4289703
• Molar Refractivity: 146.113 cm^3
• Polarizability: 56.660114 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble >5 mg/mL at 60 °C
• 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

Pharmacology Properties

• Gene Information: rat ... Htr1a(24473)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C30H35N3O3

DETAILS

Sigma Aldrich - G0544

Biochem/physiol Actions
D3 dopamine receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline