2-[1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-1,3-benzoxazole

• ChemBase ID: 512115
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCC(C1)c1nc2c(o1)cccc2)S(=O)(=O)C
• InChI: InChI=1S/C18H20N4O3S/c1-12-19-10-16(26(2,23)24)17(20-12)22-9-5-6-13(11-22)18-21-14-7-3-4-8-15(14)25-18/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3
• InChIKey: OJDZVHGIVXMZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-1,3-benzoxazole
• Synonyms: 2-{1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]piperidin-3-yl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.54498
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2944283
• LogD (pH = 7.4): 2.2946677
• Log P: 2.2946708
• Molar Refractivity: 98.8404 cm^3
• Polarizability: 38.928802 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.2
• LOG S: -5.12
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3