4-[3-(methanesulfonylmethyl)piperidin-1-yl]-2,5,6-trimethylpyrimidine

• ChemBase ID: 450562
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(c(c(nc(n1)C)C)C)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCCC(C1)CS(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O2S/c1-10-11(2)15-12(3)16-14(10)17-7-5-6-13(8-17)9-20(4,18)19/h13H,5-9H2,1-4H3
• InChIKey: CXPULSVNMMGBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methanesulfonylmethyl)piperidin-1-yl]-2,5,6-trimethylpyrimidine
• IUPAC Traditional name: 4-[3-(methanesulfonylmethyl)piperidin-1-yl]-2,5,6-trimethylpyrimidine
• Synonyms: 2,4,5-trimethyl-6-{3-[(methylsulfonyl)methyl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.07969241
• LogD (pH = 7.4): 1.269324
• Log P: 1.3627125
• Molar Refractivity: 82.3537 cm^3
• Polarizability: 31.324192 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.69
• LOG S: -2.74
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3