1-{3-[2-(methoxymethyl)piperidine-1-carbonyl]benzenesulfonyl}azetidin-3-ol

• ChemBase ID: 861349
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)N2C(COC)CCCC2)ccc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)O
• InChI: InChI=1S/C17H24N2O5S/c1-24-12-14-6-2-3-8-19(14)17(21)13-5-4-7-16(9-13)25(22,23)18-10-15(20)11-18/h4-5,7,9,14-15,20H,2-3,6,8,10-12H2,1H3
• InChIKey: JLDUGOKQKIOGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(methoxymethyl)piperidine-1-carbonyl]benzenesulfonyl}azetidin-3-ol
• IUPAC Traditional name: 1-{3-[2-(methoxymethyl)piperidine-1-carbonyl]benzenesulfonyl}azetidin-3-ol
• Synonyms: 1-[(3-{[2-(methoxymethyl)piperidin-1-yl]carbonyl}phenyl)sulfonyl]azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38591886
• LogD (pH = 7.4): 0.38591892
• Log P: 0.38591895
• Molar Refractivity: 93.7303 cm^3
• Polarizability: 36.786926 Å^3
• Polar Surface Area: 87.15 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: -0.39
• LOG S: -2.86
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4