3-(but-2-yn-1-yl)-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 371403
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)OC)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H35N3O3/c1-3-4-19-32-27(33)29(30-28(32)34,18-8-11-23-9-6-5-7-10-23)25-16-20-31(21-17-25)22-24-12-14-26(35-2)15-13-24/h5-7,9-10,12-15,25H,8,11,16-22H2,1-2H3,(H,30,34)
• InChIKey: FGUPFCJGFDBCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-[1-(4-methoxybenzyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.597599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.269268
• LogD (pH = 7.4): 4.0313673
• Log P: 5.082363
• Molar Refractivity: 138.6483 cm^3
• Polarizability: 53.21737 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -5.51
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9