1-[2-(1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 550185
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H28N2O3S/c23-14-15-26-18-8-6-16(7-9-18)20(25)22-12-2-1-4-17(22)10-13-21-11-3-5-19(21)24/h6-9,17,23H,1-5,10-15H2
• InChIKey: ACZCKBMUGZTIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 1-[2-(1-{4-[(2-hydroxyethyl)thio]benzoyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3923024
• LogD (pH = 7.4): 1.3923028
• Log P: 1.3923028
• Molar Refractivity: 106.0474 cm^3
• Polarizability: 40.522438 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.9
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7