1-{3-[2-(3-fluorophenyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 768936
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20FN3O3/c19-14-5-3-4-13(12-14)15-6-1-2-9-22(15)17(24)8-11-21-10-7-16(23)20-18(21)25/h3-5,7,10,12,15H,1-2,6,8-9,11H2,(H,20,23,25)
• InChIKey: BJFBMOSTEWSFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-fluorophenyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[2-(3-fluorophenyl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[2-(3-fluorophenyl)-1-piperidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5010753
• LogD (pH = 7.4): 1.4992375
• Log P: 1.5010989
• Molar Refractivity: 89.9068 cm^3
• Polarizability: 34.08519 Å^3
• Polar Surface Area: 69.72 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: 1.26
• LOG S: -4.08
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 4