2-methyl-4-(2-methylphenyl)-1-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 765798
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(C(=O)c2[nH]ccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1[nH]ccc1)c1ccccc1C
• InChI: InChI=1S/C17H21N3O/c1-13-6-3-4-8-16(13)19-10-11-20(14(2)12-19)17(21)15-7-5-9-18-15/h3-9,14,18H,10-12H2,1-2H3
• InChIKey: PYRKEBITALZIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-methylphenyl)-1-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 2-methyl-4-(2-methylphenyl)-1-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 2-methyl-4-(2-methylphenyl)-1-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9309072
• LogD (pH = 7.4): 2.9392521
• Log P: 2.9393597
• Molar Refractivity: 85.5747 cm^3
• Polarizability: 31.851158 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 0.75
• LOG S: -1.91
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2