2-benzyl-6-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 682218
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1c(cc(=O)[nH]c1Cc1ccccc1)C1CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(CC1)c1cc(=O)[nH]c(n1)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-18(14-21-8-5-13-29-21)17-27-11-9-20(10-12-27)22-16-24(28)26-23(25-22)15-19-6-3-2-4-7-19/h2-8,13-14,16,20H,9-12,15,17H2,1H3,(H,25,26,28)/b18-14+
• InChIKey: WNGNIRAIEMJYDG-NBVRZTHBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.288856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41382694
• LogD (pH = 7.4): 2.1581223
• Log P: 3.0002866
• Molar Refractivity: 117.0153 cm^3
• Polarizability: 44.17299 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.92
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 6