1-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 710043
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4/c1-3-24-16-19(12-20(24)13-21)15-23-9-7-22(8-10-23)14-18-6-4-5-17(2)11-18/h4-6,11-12,16H,3,7-10,14-15H2,1-2H3
• InChIKey: KQNLIOFUUMHDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77877456
• LogD (pH = 7.4): 2.5530405
• Log P: 3.4361222
• Molar Refractivity: 100.3078 cm^3
• Polarizability: 38.232323 Å^3
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.99
• LOG S: -2.51
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 5