1-ethyl-4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 510178
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C20H24N4O2/c1-3-23-15-16(12-18(23)13-21)14-22-8-10-24(11-9-22)20(25)17-4-6-19(26-2)7-5-17/h4-7,12,15H,3,8-11,14H2,1-2H3
• InChIKey: CGQIGXYZFOSXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[4-(4-methoxybenzoyl)-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3507688
• LogD (pH = 7.4): 2.0955896
• Log P: 2.1216252
• Molar Refractivity: 102.0589 cm^3
• Polarizability: 38.417477 Å^3
• Polar Surface Area: 61.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.31
• Polar Surface Area: 61.5 Å^2
• Rotatable Bonds: 5