5-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase ID: 397298
• Molecular Formular: C27H30FN3O4
• Molecular Mass: 479.5432032
• Monoisotopic Mass: 479.22203468
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2ccc(C=C)cc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C27H30FN3O4/c1-3-19-7-9-21(10-8-19)24(32)30-13-11-22(12-14-30)27(18-20-5-4-6-23(28)17-20)25(33)31(15-16-35-2)26(34)29-27/h3-10,17,22H,1,11-16,18H2,2H3,(H,29,34)
• InChIKey: FMYSLVSZWJUMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• Synonyms: 5-(3-fluorobenzyl)-3-(2-methoxyethyl)-5-[1-(4-vinylbenzoyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.720914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4754055
• LogD (pH = 7.4): 3.4752033
• Log P: 3.4754083
• Molar Refractivity: 131.1774 cm^3
• Polarizability: 49.70488 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -6.13
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7