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

• ChemBase ID: 400984
• Molecular Formular: C23H27FN2O2S2
• Molecular Mass: 446.6010832
• Monoisotopic Mass: 446.14979833
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cscc2)CCC(Sc2ccc(F)cc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)Sc1ccc(cc1)F)Cc1cscc1
• InChI: InChI=1S/C23H27FN2O2S2/c24-18-1-3-19(4-2-18)30-20-7-12-26(13-8-20)22(28)6-11-23(10-5-21(27)25-23)15-17-9-14-29-16-17/h1-4,9,14,16,20H,5-8,10-13,15H2,(H,25,27)
• InChIKey: BOQASBAIEMRMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.179355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2148147
• LogD (pH = 7.4): 3.2148151
• Log P: 3.2148151
• Molar Refractivity: 120.0404 cm^3
• Polarizability: 46.197124 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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