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

• ChemBase ID: 434215
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2sccc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C22H27N3O2S/c26-20-22(24-21(27)23-20,12-4-8-17-6-2-1-3-7-17)18-10-13-25(14-11-18)16-19-9-5-15-28-19/h1-3,5-7,9,15,18H,4,8,10-14,16H2,(H2,23,24,26,27)
• InChIKey: CMQFNXUCOPQOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenylpropyl)-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-phenylpropyl)-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-(3-phenylpropyl)-5-[1-(2-thienylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.200042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85669214
• LogD (pH = 7.4): 2.5683737
• Log P: 3.66907
• Molar Refractivity: 111.0973 cm^3
• Polarizability: 43.082504 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.38
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7