5-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 574801
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22FN3O3/c1-13-21-10-15(19(25)22-13)9-18(24)23-8-2-3-14(11-23)12-26-17-6-4-16(20)5-7-17/h4-7,10,14H,2-3,8-9,11-12H2,1H3,(H,21,22,25)
• InChIKey: BEYKDGVGOUTLHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-(2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94816905
• LogD (pH = 7.4): 0.94269437
• Log P: 0.9482736
• Molar Refractivity: 94.5086 cm^3
• Polarizability: 36.105526 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.5
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5