3-(4-methoxypiperidine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 740922
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)N2CCC(CC2)OC)ccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1nocc1
• InChI: InChI=1S/C17H21N3O5S/c1-24-15-5-8-20(9-6-15)17(21)13-3-2-4-16(11-13)26(22,23)18-12-14-7-10-25-19-14/h2-4,7,10-11,15,18H,5-6,8-9,12H2,1H3
• InChIKey: FKUOANQYWBIFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxypiperidine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-methoxypiperidine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• Synonyms: N-(isoxazol-3-ylmethyl)-3-[(4-methoxypiperidin-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23260462
• LogD (pH = 7.4): 0.23129582
• Log P: 0.23262158
• Molar Refractivity: 95.9923 cm^3
• Polarizability: 36.97702 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.58
• LOG S: -2.78
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5