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

• ChemBase ID: 491586
• Molecular Formular: C28H35FN4O3
• Molecular Mass: 494.6009032
• Monoisotopic Mass: 494.26931922
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(ccc(c2)C)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C28H35FN4O3/c1-19-8-9-20(2)24(16-19)25(34)32-12-10-22(11-13-32)28(18-21-6-5-7-23(29)17-21)26(35)33(27(36)30-28)15-14-31(3)4/h5-9,16-17,22H,10-15,18H2,1-4H3,(H,30,36)
• InChIKey: KYDGAXXEPGPCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.891394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93736726
• LogD (pH = 7.4): 2.6843824
• Log P: 3.8311691
• Molar Refractivity: 138.5491 cm^3
• Polarizability: 52.38082 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -5.75
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6