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

• ChemBase ID: 328545
• Molecular Formular: C28H32FN3O3
• Molecular Mass: 477.5703832
• Monoisotopic Mass: 477.24277012
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(c(ccc2)C)C)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C28H32FN3O3/c1-18-4-3-5-24(19(18)2)25(33)31-14-12-22(13-15-31)28(16-20-8-10-23(29)11-9-20)26(34)32(27(35)30-28)17-21-6-7-21/h3-5,8-11,21-22H,6-7,12-17H2,1-2H3,(H,30,35)
• InChIKey: FGBWDAIMZIVAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.816186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5930996
• LogD (pH = 7.4): 4.592937
• Log P: 4.593102
• Molar Refractivity: 132.472 cm^3
• Polarizability: 50.13034 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -6.66
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6