4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 573912
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: c12c(CN3CC(CS(=O)(=O)C)CCC3)cccc1non2
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C14H19N3O3S/c1-21(18,19)10-11-4-3-7-17(8-11)9-12-5-2-6-13-14(12)16-20-15-13/h2,5-6,11H,3-4,7-10H2,1H3
• InChIKey: ACPWEHLMOBJQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1245048
• LogD (pH = 7.4): 0.28719625
• Log P: 0.45467687
• Molar Refractivity: 81.3097 cm^3
• Polarizability: 32.68031 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.62
• LOG S: -0.98
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4