4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase ID: 421248
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C(=O)(N1CCN(C(=O)C(c2cc(ccc2)C)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)C(=O)N(C)C)c1cccc(c1)C)C
• InChI: InChI=1S/C18H28N4O2/c1-14-7-6-8-15(13-14)16(19(2)3)17(23)21-9-11-22(12-10-21)18(24)20(4)5/h6-8,13,16H,9-12H2,1-5H3
• InChIKey: AANGPKUXOZJLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• Synonyms: 4-[(dimethylamino)(3-methylphenyl)acetyl]-N,N-dimethyl-1-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9461486
• LogD (pH = 7.4): 0.6465378
• Log P: 0.9462336
• Molar Refractivity: 95.8788 cm^3
• Polarizability: 36.69659 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.31
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 3