3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]propanamide

• ChemBase ID: 386931
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1ccc(cc1)F)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21FN4O3/c19-13-1-3-15(4-2-13)22-9-5-14(6-10-22)20-16(24)7-11-23-12-8-17(25)21-18(23)26/h1-4,8,12,14H,5-7,9-11H2,(H,20,24)(H,21,25,26)
• InChIKey: GRBHRGAJUJXARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49496806
• LogD (pH = 7.4): 0.55798864
• Log P: 0.56074286
• Molar Refractivity: 94.5349 cm^3
• Polarizability: 35.250977 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.04
• LOG S: -3.1
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5