5-[1-(2-phenylethyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 443623
• Molecular Formular: C27H30N4O2S
• Molecular Mass: 474.6177
• Monoisotopic Mass: 474.20894722
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(CC1)CCc1ccccc1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)CCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C27H30N4O2S/c32-25-27(24-10-4-5-15-28-24,29-26(33)31(25)19-14-23-9-6-20-34-23)22-12-17-30(18-13-22)16-11-21-7-2-1-3-8-21/h1-10,15,20,22H,11-14,16-19H2,(H,29,33)
• InChIKey: HMTUOWSYNAZFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-phenylethyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2-phenylethyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-[1-(2-phenylethyl)-4-piperidinyl]-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.73294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2401747
• LogD (pH = 7.4): 2.8886085
• Log P: 4.271896
• Molar Refractivity: 133.7411 cm^3
• Polarizability: 51.771576 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -6.43
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8