3-(but-2-yn-1-yl)-5-(3-phenylpropyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 340747
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cnccc2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C27H32N4O2/c1-2-3-17-31-25(32)27(29-26(31)33,15-7-11-22-9-5-4-6-10-22)24-13-18-30(19-14-24)21-23-12-8-16-28-20-23/h4-6,8-10,12,16,20,24H,7,11,13-15,17-19,21H2,1H3,(H,29,33)
• InChIKey: WDRCUYRHGFEGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.458733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4373978
• LogD (pH = 7.4): 3.2108579
• Log P: 4.022362
• Molar Refractivity: 130.0282 cm^3
• Polarizability: 49.80024 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.95
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 9