1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-4-phenylpyrrolidin-2-one

• ChemBase ID: 666749
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O2S/c25-20-14-18(17-4-2-1-3-5-17)15-24(20)16-21(26)23-8-6-19(7-9-23)22-10-12-27-13-11-22/h1-5,18-19H,6-16H2
• InChIKey: AFTGVIFUIMHPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-4-phenylpyrrolidin-2-one
• Synonyms: 1-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-4-phenyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.477253
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.311922
• LogD (pH = 7.4): -0.5829812
• Log P: 0.6492013
• Molar Refractivity: 110.2326 cm^3
• Polarizability: 42.76987 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -3.29
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4