3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 374549
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: C(=O)(N1CCN(C(=O)CCc2c(ncs2)C)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1CCCO1)CCc1scnc1C
• InChI: InChI=1S/C16H23N3O3S/c1-12-14(23-11-17-12)4-5-15(20)18-6-8-19(9-7-18)16(21)13-3-2-10-22-13/h11,13H,2-10H2,1H3
• InChIKey: IGAUZGTWJFJVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(tetrahydro-2-furanylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.9292
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13588743
• LogD (pH = 7.4): 0.13621658
• Log P: 0.13622078
• Molar Refractivity: 87.3812 cm^3
• Polarizability: 33.694096 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.39
• LOG S: -2.64
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4