1-{2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 850372
• Molecular Formular: C15H23N3OS
• Molecular Mass: 293.42762
• Monoisotopic Mass: 293.15618337
• SMILES: c1(nc(cs1)C)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1scc(n1)C
• InChI: InChI=1S/C15H23N3OS/c1-12-11-20-15(16-12)18-9-5-13(6-10-18)4-8-17-7-2-3-14(17)19/h11,13H,2-10H2,1H3
• InChIKey: SXKFXRQMYGGLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8621963
• LogD (pH = 7.4): 1.8636037
• Log P: 1.8636217
• Molar Refractivity: 81.8734 cm^3
• Polarizability: 31.017529 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.11
• LOG S: -4.58
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4