1-(4-methoxybenzoyl)-4-(1H-pyrrole-3-carbonyl)piperazine

• ChemBase ID: 583174
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: C(=O)(c1c[nH]cc1)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C17H19N3O3/c1-23-15-4-2-13(3-5-15)16(21)19-8-10-20(11-9-19)17(22)14-6-7-18-12-14/h2-7,12,18H,8-11H2,1H3
• InChIKey: VNFRMURKVYNLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)-4-(1H-pyrrole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(4-methoxybenzoyl)-4-(1H-pyrrole-3-carbonyl)piperazine
• Synonyms: 1-(4-methoxybenzoyl)-4-(1H-pyrrol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.1216393
• LogD (pH = 7.4): 1.1216394
• Log P: 1.1216395
• Molar Refractivity: 87.1436 cm^3
• Polarizability: 32.476353 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.703455
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.5
• LOG S: -2.37
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1