4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase ID: 568605
• Molecular Formular: C17H25FN4O2
• Molecular Mass: 336.4044032
• Monoisotopic Mass: 336.19615428
• SMILES: C(=O)(N1CCN(C(=O)C(c2c(F)cccc2)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C17H25FN4O2/c1-19(2)15(13-7-5-6-8-14(13)18)16(23)21-9-11-22(12-10-21)17(24)20(3)4/h5-8,15H,9-12H2,1-4H3
• InChIKey: OPRQJENSFLGWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• Synonyms: 4-[(dimethylamino)(2-fluorophenyl)acetyl]-N,N-dimethyl-1-piperazinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.0
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.58

JChem

• Molar Refractivity: 91.054 cm^3
• Polarizability: 34.62553 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2968125
• LogD (pH = 7.4): 0.5415274
• Log P: 0.57551414