1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 578283
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1CC(c2[nH]ncc2)CCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H19N3O4S/c20-24(21,13-3-4-15-16(10-13)23-9-8-22-15)19-7-1-2-12(11-19)14-5-6-17-18-14/h3-6,10,12H,1-2,7-9,11H2,(H,17,18)
• InChIKey: HEIDFXOOOQINOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.547255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9985791
• LogD (pH = 7.4): 0.99873626
• Log P: 0.9987385
• Molar Refractivity: 89.2954 cm^3
• Polarizability: 34.853485 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.09
• LOG S: -3.87
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 2