ethyl 4-{[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]amino}benzoate

• ChemBase ID: 710904
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H22N4O4/c1-2-27-18(25)14-5-7-15(8-6-14)21-19(26)23-12-10-22(11-13-23)17(24)16-4-3-9-20-16/h3-9,20H,2,10-13H2,1H3,(H,21,26)
• InChIKey: GHAWNPCSUFWTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: ethyl 4-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonylamino]benzoate
• Synonyms: ethyl 4-({[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.603345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6131213
• LogD (pH = 7.4): 1.6131186
• Log P: 1.6131213
• Molar Refractivity: 101.7931 cm^3
• Polarizability: 37.59175 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.64
• LOG S: -2.66
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5