3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 771535
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CC(O)CCC1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: OC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c22-15-5-2-10-21(13-15)26(24,25)16-6-1-4-14(12-16)17(23)18-8-11-20-9-3-7-19-20/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11,13H2,(H,18,23)
• InChIKey: ADULYMMNBQNVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxypiperidin-1-ylsulfonyl)-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.105855756
• LogD (pH = 7.4): 0.105986744
• Log P: 0.10598853
• Molar Refractivity: 108.4803 cm^3
• Polarizability: 37.69579 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.45
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5