N-(4-acetylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase ID: 829250
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H30N4O2/c1-19(29)20-9-11-21(12-10-20)25-24(30)28-13-5-8-23(18-28)27-16-14-26(15-17-27)22-6-3-2-4-7-22/h2-4,6-7,9-12,23H,5,8,13-18H2,1H3,(H,25,30)
• InChIKey: VSOKGLAEAMIXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• Synonyms: N-(4-acetylphenyl)-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.858803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9200863
• LogD (pH = 7.4): 2.6264312
• Log P: 3.104859
• Molar Refractivity: 121.5728 cm^3
• Polarizability: 45.61519 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.9
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4