N-[2-(dimethylamino)ethyl]-N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 351695
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)CCN(C)C
• InChI: InChI=1S/C24H32N4O2/c1-26(2)15-16-27(3)23(29)17-22-24(30)25-13-14-28(22)18-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,22H,13-18H2,1-3H3,(H,25,30)
• InChIKey: GQZMZDHDPHXSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[2-(dimethylamino)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2218573
• LogD (pH = 7.4): 0.68982077
• Log P: 1.8710661
• Molar Refractivity: 120.7354 cm^3
• Polarizability: 48.143543 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -3.16
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 8