4-tert-butyl-N-(3-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-3-oxopropyl)benzamide

• ChemBase ID: 277917
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: N1(C(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)CCN(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1)C(=O)CCNC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H35N3O3/c1-26(2,3)22-9-7-21(8-10-22)25(31)27-14-13-24(30)29-17-15-28(16-18-29)19-20-5-11-23(32-4)12-6-20/h5-12H,13-19H2,1-4H3,(H,27,31)
• InChIKey: XBEMZEZVTNPLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-(3-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-3-oxopropyl)benzamide
• IUPAC Traditional name: 4-tert-butyl-N-(3-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-3-oxopropyl)benzamide
• Synonyms: 4-tert-butyl-N-(3-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-3-oxopropyl)benzamide

Database IDs

• MDL Number: MFCD10526919
• PubChem SID: 164333827
• PubChem CID: 17528991

CALCULATED PROPERTIES

• Acid pKa: 15.157247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1491923
• LogD (pH = 7.4): 3.2850113
• Log P: 3.3619454
• Molar Refractivity: 128.2245 cm^3
• Polarizability: 49.29525 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 4.789

Product Information

• Purity: 95%