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

• ChemBase ID: 777260
• Molecular Formular: C22H28N4
• Molecular Mass: 348.48452
• Monoisotopic Mass: 348.23139692
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCn1cc(cc1C#N)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4/c1-2-25-17-18(13-22(25)15-23)16-24-9-11-26(12-10-24)21-8-7-19-5-3-4-6-20(19)14-21/h3-6,13,17,21H,2,7-12,14,16H2,1H3
• InChIKey: STNOEUVKNLHHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65298444
• LogD (pH = 7.4): 2.3200893
• Log P: 3.7555861
• Molar Refractivity: 107.6024 cm^3
• Polarizability: 41.10837 Å^3
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -3.19
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 4