N-cyclobutyl-3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 330036
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1CC(O)(CO)CCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: OCC1(O)CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C17H24N2O5S/c20-12-17(22)8-3-9-19(11-17)25(23,24)15-7-1-4-13(10-15)16(21)18-14-5-2-6-14/h1,4,7,10,14,20,22H,2-3,5-6,8-9,11-12H2,(H,18,21)
• InChIKey: SVTWRBIBUQLJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-cyclobutyl-3-[3-hydroxy-3-(hydroxymethyl)piperidin-1-ylsulfonyl]benzamide
• Synonyms: N-cyclobutyl-3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431494
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.020207338
• LogD (pH = 7.4): 0.020207109
• Log P: 0.020207506
• Molar Refractivity: 93.482 cm^3
• Polarizability: 36.7179 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.32
• LOG S: -3.47
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4