4-[4-(4-methoxybenzoyl)piperazin-1-yl]aniline

• ChemBase ID: 122723
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(N1CCN(c2ccc(N)cc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C18H21N3O2/c1-23-17-8-2-14(3-9-17)18(22)21-12-10-20(11-13-21)16-6-4-15(19)5-7-16/h2-9H,10-13,19H2,1H3
• InChIKey: PIPVSPUUJHKEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methoxybenzoyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(4-methoxybenzoyl)piperazin-1-yl]aniline
• Synonyms: (4-(4-aminophenyl)piperazin-1-yl)(4-methoxyphenyl)methanone

Database IDs

• PubChem SID: 162217076
• PubChem CID: 3165143

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5131998
• LogD (pH = 7.4): 2.0107238
• Log P: 2.0228808
• Molar Refractivity: 92.642 cm^3
• Polarizability: 34.18656 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true