3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 767335
• Molecular Formular: C30H35N3O2
• Molecular Mass: 469.6178
• Monoisotopic Mass: 469.27292738
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C2Cc3c(C2)cccc3)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H35N3O2/c1-2-3-18-33-28(34)30(31-29(33)35,17-9-12-23-10-5-4-6-11-23)26-15-19-32(20-16-26)27-21-24-13-7-8-14-25(24)22-27/h4-8,10-11,13-14,26-27H,9,12,15-22H2,1H3,(H,31,35)
• InChIKey: BNLYRZUWPPKQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.687172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.301817
• LogD (pH = 7.4): 3.7279167
• Log P: 5.628351
• Molar Refractivity: 139.9199 cm^3
• Polarizability: 53.508198 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.45
• LOG S: -6.72
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8