4-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-2-(piperidin-1-yl)pyrimidine

• ChemBase ID: 225391
• Molecular Formular: C19H21N3
• Molecular Mass: 291.39014
• Monoisotopic Mass: 291.17354769
• SMILES: c1(nc(/C=C/C=C/c2ccccc2)ccn1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1nccc(n1)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C19H21N3/c1-3-9-17(10-4-1)11-5-6-12-18-13-14-20-19(21-18)22-15-7-2-8-16-22/h1,3-6,9-14H,2,7-8,15-16H2/b11-5+,12-6+
• InChIKey: BLJSPNJMWJKZMN-YDWXAUTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-2-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-2-(piperidin-1-yl)pyrimidine

Database IDs

• PubChem SID: 164281301
• PubChem CID: 56763595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7789516
• LogD (pH = 7.4): 4.7875385
• Log P: 4.787649
• Molar Refractivity: 94.5652 cm^3
• Polarizability: 34.830784 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds