4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase ID: 394920
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)c2ccc(cc2)OC)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C21H25N3O4/c1-12-18(13(2)22-19(12)15(4)25)21(27)23-10-11-24(20(26)14(23)3)16-6-8-17(28-5)9-7-16/h6-9,14,22H,10-11H2,1-5H3
• InChIKey: LVJRBFWKTKZREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC Traditional name: 4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• Synonyms: 4-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.557673
• LogD (pH = 7.4): 1.5576695
• Log P: 1.557673
• Molar Refractivity: 106.6257 cm^3
• Polarizability: 39.954956 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -3.12
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4