1-(1-benzofuran-2-sulfonyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase ID: 836141
• Molecular Formular: C14H17NO5S
• Molecular Mass: 311.35348
• Monoisotopic Mass: 311.08274365
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)S(=O)(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C14H17NO5S/c16-10-14(17)5-7-15(8-6-14)21(18,19)13-9-11-3-1-2-4-12(11)20-13/h1-4,9,16-17H,5-8,10H2
• InChIKey: JHKUQJJIAXBCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-sulfonyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(1-benzofuran-2-sulfonyl)-4-(hydroxymethyl)piperidin-4-ol
• Synonyms: 1-(1-benzofuran-2-ylsulfonyl)-4-(hydroxymethyl)piperidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.01
• Polar Surface Area: 90.98 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.804026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17323059
• LogD (pH = 7.4): -0.17323075
• Log P: -0.17323057
• Molar Refractivity: 76.0099 cm^3
• Polarizability: 31.590519 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2