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

• ChemBase ID: 668291
• Molecular Formular: C19H25FN2O2S
• Molecular Mass: 364.4774032
• Monoisotopic Mass: 364.16207727
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)C)CCC(Sc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccc(cc1)F)CCC1(C)CCC(=O)N1
• InChI: InChI=1S/C19H25FN2O2S/c1-19(10-6-17(23)21-19)11-7-18(24)22-12-8-16(9-13-22)25-15-4-2-14(20)3-5-15/h2-5,16H,6-13H2,1H3,(H,21,23)
• InChIKey: VYKFGRISVUPRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7780464
• LogD (pH = 7.4): 1.7780467
• Log P: 1.7780468
• Molar Refractivity: 98.3156 cm^3
• Polarizability: 37.949135 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.85
• LOG S: -3.3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5