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

• ChemBase ID: 362373
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2nc3c([nH]2)cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H31N5O2/c1-2-3-17-33-26(34)28(31-27(33)35,16-13-21-9-5-4-6-10-21)22-14-18-32(19-15-22)20-25-29-23-11-7-8-12-24(23)30-25/h4-12,22H,13-20H2,1H3,(H,29,30)(H,31,35)
• InChIKey: ZPSUOXJHELZCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.181104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4668097
• LogD (pH = 7.4): 3.9464588
• Log P: 4.1548905
• Molar Refractivity: 135.8216 cm^3
• Polarizability: 53.25984 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.42
• LOG S: -6.05
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8