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

• ChemBase ID: 498527
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-20-11-14(18(24)21-12)10-17(23)22-9-3-2-4-16(22)13-5-7-15(19)8-6-13/h5-8,11,16H,2-4,9-10H2,1H3,(H,20,21,24)
• InChIKey: ANPIGIMMJCTZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4284089
• LogD (pH = 7.4): 1.422932
• Log P: 1.4285113
• Molar Refractivity: 88.23 cm^3
• Polarizability: 33.55835 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.26
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3