N-(5-acetamido-2-methoxyphenyl)-3-phenylpiperazine-1-carboxamide

• ChemBase ID: 758490
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCNC(C1)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-14(25)22-16-8-9-19(27-2)17(12-16)23-20(26)24-11-10-21-18(13-24)15-6-4-3-5-7-15/h3-9,12,18,21H,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: SXPRYJGAVUZART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-2-methoxyphenyl)-3-phenylpiperazine-1-carboxamide
• IUPAC Traditional name: N-(5-acetamido-2-methoxyphenyl)-3-phenylpiperazine-1-carboxamide
• Synonyms: N-[5-(acetylamino)-2-methoxyphenyl]-3-phenylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.713334
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.050203253
• LogD (pH = 7.4): 1.4379406
• Log P: 1.6531137
• Molar Refractivity: 105.7555 cm^3
• Polarizability: 39.657528 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.43
• LOG S: -3.11
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4