1-[(3,4-dimethylphenyl)methyl]-4-(1H-pyrrole-3-carbonyl)piperazin-2-one

• ChemBase ID: 539149
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(=O)c2c[nH]cc2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C18H21N3O2/c1-13-3-4-15(9-14(13)2)11-20-7-8-21(12-17(20)22)18(23)16-5-6-19-10-16/h3-6,9-10,19H,7-8,11-12H2,1-2H3
• InChIKey: SSTSPWOEECFALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethylphenyl)methyl]-4-(1H-pyrrole-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethylphenyl)methyl]-4-(1H-pyrrole-3-carbonyl)piperazin-2-one
• Synonyms: 1-(3,4-dimethylbenzyl)-4-(1H-pyrrol-3-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0493062
• LogD (pH = 7.4): 2.0493062
• Log P: 2.0493062
• Molar Refractivity: 90.1148 cm^3
• Polarizability: 33.681408 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.58
• LOG S: -1.97
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3