2-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase ID: 769088
• Molecular Formular: C24H29N5
• Molecular Mass: 387.52056
• Monoisotopic Mass: 387.24229595
• SMILES: N1(c2nccc(C#N)c2)CCC(N2CCN(CC2)C/C=C/c2ccccc2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H29N5/c25-20-22-8-11-26-24(19-22)29-13-9-23(10-14-29)28-17-15-27(16-18-28)12-4-7-21-5-2-1-3-6-21/h1-8,11,19,23H,9-10,12-18H2/b7-4+
• InChIKey: GFRCALIMEUUKBM-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}piperidin-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}piperidin-1-yl)isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.57257015
• LogD (pH = 7.4): 2.3058293
• Log P: 3.5224855
• Molar Refractivity: 120.7972 cm^3
• Polarizability: 45.558823 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.36
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 5