5-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase ID: 416895
• Molecular Formular: C18H20FN5O3
• Molecular Mass: 373.3815032
• Monoisotopic Mass: 373.15501775
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5O3/c19-11-1-2-12-14(9-11)21-16(20-12)10-5-7-24(8-6-10)15(25)4-3-13-17(26)23-18(27)22-13/h1-2,9-10,13H,3-8H2,(H,20,21)(H2,22,23,26,27)
• InChIKey: YHQHVYWKGRMAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.634142
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.016056893
• LogD (pH = 7.4): 0.22153543
• Log P: 0.22752962
• Molar Refractivity: 93.3098 cm^3
• Polarizability: 36.804684 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.36
• LOG S: -2.23
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4