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

• ChemBase ID: 395251
• Molecular Formular: C27H31FN4O3
• Molecular Mass: 478.5584432
• Monoisotopic Mass: 478.23801909
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H31FN4O3/c1-35-15-14-32-25(33)27(30-26(32)34,17-19-6-8-22(28)9-7-19)21-10-12-31(13-11-21)18-23-16-20-4-2-3-5-24(20)29-23/h2-9,16,21,29H,10-15,17-18H2,1H3,(H,30,34)
• InChIKey: JLAMGOOLSYOMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9741125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6153806
• LogD (pH = 7.4): 2.380957
• Log P: 3.4008737
• Molar Refractivity: 132.126 cm^3
• Polarizability: 51.88874 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -4.41
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 7