4-methyl-N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)benzamide

• ChemBase ID: 567308
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: N1(CCN(Cc2ccc(OC(CNC(=O)c3ccc(cc3)C)C)cc2)CC1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1)CNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H33N3O2/c1-22-8-12-25(13-9-22)28(32)29-20-23(2)33-27-14-10-24(11-15-27)21-30-16-18-31(19-17-30)26-6-4-3-5-7-26/h3-15,23H,16-21H2,1-2H3,(H,29,32)
• InChIKey: IIRJCVIMSPNQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)benzamide
• IUPAC Traditional name: 4-methyl-N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)benzamide
• Synonyms: 4-methyl-N-(2-{4-[(4-phenyl-1-piperazinyl)methyl]phenoxy}propyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2080145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0413744
• LogD (pH = 7.4): 4.7680383
• Log P: 5.3012447
• Molar Refractivity: 135.1366 cm^3
• Polarizability: 51.48249 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.83
• LOG S: -6.21
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8