4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 670476
• Molecular Formular: C16H27N3OS
• Molecular Mass: 309.47008
• Monoisotopic Mass: 309.1874835
• SMILES: c1(sc(nc1CC)C)CN1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CCc1nc(sc1CN1CCN(C(=O)C1C)CC(C)C)C
• InChI: InChI=1S/C16H27N3OS/c1-6-14-15(21-13(5)17-14)10-18-7-8-19(9-11(2)3)16(20)12(18)4/h11-12H,6-10H2,1-5H3
• InChIKey: CTLHJNSDABBGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• Synonyms: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-isobutyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5084869
• LogD (pH = 7.4): 2.3831654
• Log P: 2.420781
• Molar Refractivity: 87.2216 cm^3
• Polarizability: 33.884594 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -3.69
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5