N-(4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 476344
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1(C2CN(Cc3ccc(NC(=O)C)cc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H32N4O/c1-20(29)25-22-11-9-21(10-12-22)18-26-13-5-8-24(19-26)28-16-14-27(15-17-28)23-6-3-2-4-7-23/h2-4,6-7,9-12,24H,5,8,13-19H2,1H3,(H,25,29)
• InChIKey: TYVPJOSFWBKBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03379686
• LogD (pH = 7.4): 1.6728805
• Log P: 3.3748019
• Molar Refractivity: 121.2426 cm^3
• Polarizability: 45.975845 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.77
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5