3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-[2-(1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase ID: 543338
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2c(c3nnco3)cccc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccccc1c1nnco1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-26(23,24)21-8-4-5-12(10-21)9-17-16(22)19-14-7-3-2-6-13(14)15-20-18-11-25-15/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H2,17,19,22)
• InChIKey: QAOLXQAJAPWASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.65
• LOG S: -3.38
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.64180666
• LogD (pH = 7.4): -0.6418142
• Log P: -0.64180654
• Molar Refractivity: 108.5641 cm^3
• Polarizability: 37.45806 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.132536
• H Acceptors: 5