3-(2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrrol-1-yl)benzonitrile

• ChemBase ID: 477611
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: n1(c(CN2CCN(c3ccncc3)CC2)ccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1cccc1CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H21N5/c22-16-18-3-1-4-20(15-18)26-10-2-5-21(26)17-24-11-13-25(14-12-24)19-6-8-23-9-7-19/h1-10,15H,11-14,17H2
• InChIKey: ZMLRBKFJNVEXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrrol-1-yl)benzonitrile
• IUPAC Traditional name: 3-(2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrrol-1-yl)benzonitrile
• Synonyms: 3-{2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26967913
• LogD (pH = 7.4): 2.0212967
• Log P: 3.1728258
• Molar Refractivity: 114.3439 cm^3
• Polarizability: 40.00844 Å^3
• Polar Surface Area: 48.09 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: 2.88
• LOG S: -3.42
• Polar Surface Area: 48.09 Å^2
• Rotatable Bonds: 4