1-[(3-methylpyridin-2-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 619384
• Molecular Formular: C20H25N3
• Molecular Mass: 307.4326
• Monoisotopic Mass: 307.20484782
• SMILES: N1(Cc2ncccc2C)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H25N3/c1-18-7-5-11-21-20(18)17-23-15-13-22(14-16-23)12-6-10-19-8-3-2-4-9-19/h2-11H,12-17H2,1H3/b10-6+
• InChIKey: IQWFIJDUIDOEQQ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylpyridin-2-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-[(3-methylpyridin-2-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 1-[(3-methylpyridin-2-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3809112
• LogD (pH = 7.4): 3.072317
• Log P: 3.4733717
• Molar Refractivity: 97.9441 cm^3
• Polarizability: 37.75654 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -2.26