ethyl 4-{[2-methyl-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase ID: 491425
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C19H24N4O3/c1-3-26-19(25)23-13-11-22(12-14-23)18(24)20-16-7-6-8-17(15(16)2)21-9-4-5-10-21/h4-10H,3,11-14H2,1-2H3,(H,20,24)
• InChIKey: WDVLBJGFJVALQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[2-methyl-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[2-methyl-3-(pyrrol-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-({[2-methyl-3-(1H-pyrrol-1-yl)phenyl]amino}carbonyl)piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.42678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8498158
• LogD (pH = 7.4): 2.8498154
• Log P: 2.8498158
• Molar Refractivity: 110.8782 cm^3
• Polarizability: 38.3131 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.64
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4