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

• ChemBase ID: 790178
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21FN4O3/c19-15-3-1-2-14(12-15)13-21-8-10-22(11-9-21)17(25)5-7-23-6-4-16(24)20-18(23)26/h1-4,6,12H,5,7-11,13H2,(H,20,24,26)
• InChIKey: NYTCREYFOYWRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44951192
• LogD (pH = 7.4): 0.400888
• Log P: 0.43808526
• Molar Refractivity: 94.1447 cm^3
• Polarizability: 35.615055 Å^3
• Polar Surface Area: 72.96 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: 0.1
• LOG S: -3.22
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 5