5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 315317
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCN(CC1)c1ccccc1Cl)C
• InChI: InChI=1S/C17H17ClN4O/c1-20-12-13(11-19)10-16(20)17(23)22-8-6-21(7-9-22)15-5-3-2-4-14(15)18/h2-5,10,12H,6-9H2,1H3
• InChIKey: QLMLLUJBROZJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• Synonyms: 5-{[4-(2-chlorophenyl)piperazin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6931767
• LogD (pH = 7.4): 2.69318
• Log P: 2.69318
• Molar Refractivity: 91.5378 cm^3
• Polarizability: 33.72685 Å^3
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.83
• LOG S: -2.57
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 2