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

• ChemBase ID: 493693
• Molecular Formular: C28H34FN3O4
• Molecular Mass: 495.5856632
• Monoisotopic Mass: 495.2533348
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)O)OC)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H34FN3O4/c1-36-25-16-20(8-11-24(25)33)18-31-14-12-21(13-15-31)28(17-19-6-9-22(29)10-7-19)26(34)32(27(35)30-28)23-4-2-3-5-23/h6-11,16,21,23,33H,2-5,12-15,17-18H2,1H3,(H,30,35)
• InChIKey: WOIXGHLGEDAARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7105892
• LogD (pH = 7.4): 3.4828584
• Log P: 4.2066336
• Molar Refractivity: 134.9758 cm^3
• Polarizability: 52.10002 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.94
• LOG S: -5.25
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6