N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 838031
• Molecular Formular: C11H20N4O3S
• Molecular Mass: 288.3665
• Monoisotopic Mass: 288.12561152
• SMILES: S(=O)(=O)(N1C(CCNc2oc(nn2)C)CCCC1)C
• Canonical SMILES: Cc1nnc(o1)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C11H20N4O3S/c1-9-13-14-11(18-9)12-7-6-10-5-3-4-8-15(10)19(2,16)17/h10H,3-8H2,1-2H3,(H,12,14)
• InChIKey: XRCBMALWTMPNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine
• Synonyms: 5-methyl-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.221347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0545516
• LogD (pH = 7.4): -1.0545572
• Log P: -1.054551
• Molar Refractivity: 73.6603 cm^3
• Polarizability: 27.785072 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -1.96
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4