6-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 515668
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: c1c(nc[nH]c1=O)C1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C18H20FN3O/c19-16-5-3-14(4-6-16)2-1-9-22-10-7-15(8-11-22)17-12-18(23)21-13-20-17/h1-6,12-13,15H,7-11H2,(H,20,21,23)/b2-1+
• InChIKey: HQCNXQPXROJOFJ-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-3H-pyrimidin-4-one
• Synonyms: 6-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.492499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7166179
• LogD (pH = 7.4): 1.0066854
• Log P: 1.9838532
• Molar Refractivity: 91.3464 cm^3
• Polarizability: 33.672863 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.08
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4