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

• ChemBase ID: 392199
• Molecular Formular: C24H30FN5O3
• Molecular Mass: 455.5251032
• Monoisotopic Mass: 455.23326807
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C24H30FN5O3/c1-4-24(22(32)30(14-15(2)3)23(33)28-24)16-9-11-29(12-10-16)21(31)8-7-20-26-18-6-5-17(25)13-19(18)27-20/h5-6,13,16H,2,4,7-12,14H2,1,3H3,(H,26,27)(H,28,33)
• InChIKey: WUPPYNKSFHTVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9659107
• LogD (pH = 7.4): 2.1989777
• Log P: 2.2030916
• Molar Refractivity: 120.7856 cm^3
• Polarizability: 47.5559 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -5.5
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 6