5-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-3-cyclopentyl-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 370631
• Molecular Formular: C28H38FN5O2
• Molecular Mass: 495.6320232
• Monoisotopic Mass: 495.3009537
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc([nH]c2)CCCC)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H38FN5O2/c1-2-3-8-25-30-18-23(31-25)19-33-15-13-21(14-16-33)28(17-20-9-11-22(29)12-10-20)26(35)34(27(36)32-28)24-6-4-5-7-24/h9-12,18,21,24H,2-8,13-17,19H2,1H3,(H,30,31)(H,32,36)
• InChIKey: OECUAJKNRNEYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-3-cyclopentyl-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-3-cyclopentyl-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• Synonyms: 5-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}-3-cyclopentyl-5-(4-fluorobenzyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.828337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6005998
• LogD (pH = 7.4): 4.122003
• Log P: 4.4595275
• Molar Refractivity: 137.2339 cm^3
• Polarizability: 53.06898 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.45
• LOG S: -6.23
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7