5-(3-{4-[(4-fluorophenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)-5-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 431722
• Molecular Formular: C23H27FN2O2S2
• Molecular Mass: 446.6010832
• Monoisotopic Mass: 446.14979833
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2sccc2)CCC(Sc2ccc(F)cc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)Sc1ccc(cc1)F)Cc1cccs1
• InChI: InChI=1S/C23H27FN2O2S2/c24-17-3-5-18(6-4-17)30-19-9-13-26(14-10-19)22(28)8-12-23(11-7-21(27)25-23)16-20-2-1-15-29-20/h1-6,15,19H,7-14,16H2,(H,25,27)
• InChIKey: FVOKMRZQOMDUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.3472545
• Molar Refractivity: 119.9349 cm^3
• Polarizability: 46.198635 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.169023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.347254
• LogD (pH = 7.4): 3.3472545

供应商提供(Chembridge)

• Log P: 3.07
• LOG S: -4.38
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1