2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 569878
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Cc1csc(n1)C
• InChI: InChI=1S/C15H18N4O2S/c1-11-18-12(10-22-11)9-14(20)19-7-3-13(4-8-19)21-15-16-5-2-6-17-15/h2,5-6,10,13H,3-4,7-9H2,1H3
• InChIKey: FZBOASFTNMAAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• Synonyms: 2-({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}oxy)pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.82658106
• Log P: 0.82659835
• Molar Refractivity: 82.8528 cm^3
• Polarizability: 31.783283 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8252307

供应商提供(Chembridge)

• Log P: 0.81
• LOG S: -2.21
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0