1-phenyl-4-(2,3,5,6-tetramethylbenzoyl)piperazine

• ChemBase ID: 864544
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: c1(C(=O)N2CCN(CC2)c2ccccc2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-15-14-16(2)18(4)20(17(15)3)21(24)23-12-10-22(11-13-23)19-8-6-5-7-9-19/h5-9,14H,10-13H2,1-4H3
• InChIKey: KPCYHKOUXZNRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(2,3,5,6-tetramethylbenzoyl)piperazine
• IUPAC Traditional name: 1-phenyl-4-(2,3,5,6-tetramethylbenzoyl)piperazine
• Synonyms: 1-phenyl-4-(2,3,5,6-tetramethylbenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.059532
• LogD (pH = 7.4): 5.0631175
• Log P: 5.0631638
• Molar Refractivity: 101.6432 cm^3
• Polarizability: 37.607315 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.84
• LOG S: -4.83
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2