3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 454549
• Molecular Formular: C24H28N4O4S
• Molecular Mass: 468.56852
• Monoisotopic Mass: 468.1831264
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2sccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1cccs1
• InChI: InChI=1S/C24H28N4O4S/c29-21(15-19-6-4-14-33-19)27-11-8-17(9-12-27)24(20-7-1-2-10-25-20)22(30)28(23(31)26-24)16-18-5-3-13-32-18/h1-2,4,6-7,10,14,17-18H,3,5,8-9,11-13,15-16H2,(H,26,31)
• InChIKey: OAVGYUCCVBCSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-5-[1-(2-thienylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.501343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.827795
• LogD (pH = 7.4): 1.833712
• Log P: 1.8341323
• Molar Refractivity: 122.1433 cm^3
• Polarizability: 47.494995 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -5.33
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6