6-(4-{[4-(1H-pyrrol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 823487
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: N1(c2ncc(C#N)cc2)CCN(Cc2ccc(n3cccc3)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)Cc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C21H21N5/c22-15-19-5-8-21(23-16-19)26-13-11-24(12-14-26)17-18-3-6-20(7-4-18)25-9-1-2-10-25/h1-10,16H,11-14,17H2
• InChIKey: ZBYTZTLINFTUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[4-(1H-pyrrol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-{[4-(pyrrol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-{4-[4-(1H-pyrrol-1-yl)benzyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6245815
• LogD (pH = 7.4): 3.3416586
• Log P: 3.8472822
• Molar Refractivity: 114.7799 cm^3
• Polarizability: 40.012573 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: 2.95
• LOG S: -3.48
• Polar Surface Area: 48.09 Å^2
• Rotatable Bonds: 4