5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 341201
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H18FN3O3/c18-14-4-2-1-3-12(14)9-11-5-7-21(8-6-11)16(23)13-10-19-17(24)20-15(13)22/h1-4,10-11H,5-9H2,(H2,19,20,22,24)
• InChIKey: BIMDNBZQNAYRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2306771
• LogD (pH = 7.4): 1.2195178
• Log P: 1.2308214
• Molar Refractivity: 85.2622 cm^3
• Polarizability: 32.189583 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.85
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 3