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

• ChemBase ID: 717830
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)CCC2(NC(=O)CC2)Cc2sccc2)CCCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCCC1c1nc2c([nH]1)cccc2)Cc1cccs1
• InChI: InChI=1S/C24H28N4O2S/c29-21-10-12-24(27-21,16-17-6-5-15-31-17)13-11-22(30)28-14-4-3-9-20(28)23-25-18-7-1-2-8-19(18)26-23/h1-2,5-8,15,20H,3-4,9-14,16H2,(H,25,26)(H,27,29)
• InChIKey: PKTJXEJZEDXEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.389924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.013086
• LogD (pH = 7.4): 3.1186466
• Log P: 3.120229
• Molar Refractivity: 120.0776 cm^3
• Polarizability: 47.78371 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: 2.47
• LOG S: -4.56
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6