5-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 522607
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(C(=O)CCC2(NC(=O)CC2)Cc2sccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2)Cc1cccs1
• InChI: InChI=1S/C24H28N4O2S/c29-21-7-11-24(27-21,16-18-4-3-15-31-18)12-8-22(30)28-13-9-17(10-14-28)23-25-19-5-1-2-6-20(19)26-23/h1-6,15,17H,7-14,16H2,(H,25,26)(H,27,29)
• InChIKey: IJWOOAPFCSHPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-[4-(1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-5-(2-thienylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.753243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4448566
• LogD (pH = 7.4): 2.6495876
• Log P: 2.653034
• Molar Refractivity: 120.4876 cm^3
• Polarizability: 47.784664 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -4.23
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6