3-(but-2-yn-1-yl)-5-[1-(3-phenylbutyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 443382
• Molecular Formular: C30H37N3O2
• Molecular Mass: 471.63368
• Monoisotopic Mass: 471.28857744
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CCC(c2ccccc2)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C30H37N3O2/c1-3-4-20-33-28(34)30(31-29(33)35,19-15-25-11-7-5-8-12-25)27-17-22-32(23-18-27)21-16-24(2)26-13-9-6-10-14-26/h5-14,24,27H,15-23H2,1-2H3,(H,31,35)
• InChIKey: SENSPBHKTCPFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.665943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.432504
• LogD (pH = 7.4): 3.7234085
• Log P: 5.815715
• Molar Refractivity: 141.4887 cm^3
• Polarizability: 54.399433 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.91
• LOG S: -7.37
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 10