1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrrolidin-2-one

• ChemBase ID: 332089
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c12n(c(c(n1)C)CN1CCC(N3C(=O)CCC3)CC1)ccs2
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H22N4OS/c1-12-14(20-9-10-22-16(20)17-12)11-18-7-4-13(5-8-18)19-6-2-3-15(19)21/h9-10,13H,2-8,11H2,1H3
• InChIKey: KRBSPDYIERYDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrrolidin-2-one
• Synonyms: 1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7549402
• LogD (pH = 7.4): -0.10376661
• Log P: 0.26672223
• Molar Refractivity: 99.1417 cm^3
• Polarizability: 33.44378 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.36
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3