5-benzyl-5-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 370687
• Molecular Formular: C23H25N5O2S
• Molecular Mass: 435.5419
• Monoisotopic Mass: 435.17289607
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2n(c3nccs3)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C23H25N5O2S/c29-20-23(26-21(30)25-20,15-17-5-2-1-3-6-17)18-8-12-27(13-9-18)16-19-7-4-11-28(19)22-24-10-14-31-22/h1-7,10-11,14,18H,8-9,12-13,15-16H2,(H2,25,26,29,30)
• InChIKey: DXKQHZBKECNMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.184989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7593881
• LogD (pH = 7.4): 2.5281713
• Log P: 3.2872705
• Molar Refractivity: 129.317 cm^3
• Polarizability: 45.921066 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.16
• LOG S: -4.07
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6