3-{[(3R)-piperidin-3-yl]sulfamoyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 848902
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N[C@H]1CNCCC1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@@H]1CCCNC1)NCCn1cccn1
• InChI: InChI=1S/C17H23N5O3S/c23-17(19-9-11-22-10-3-8-20-22)14-4-1-6-16(12-14)26(24,25)21-15-5-2-7-18-13-15/h1,3-4,6,8,10,12,15,18,21H,2,5,7,9,11,13H2,(H,19,23)/t15-/m1/s1
• InChIKey: YMUQBHCOJBTQCQ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R)-piperidin-3-yl]sulfamoyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-{[(3R)-piperidin-3-yl]sulfamoyl}-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 3-{[(3R)-piperidin-3-ylamino]sulfonyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.920271
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8207414
• LogD (pH = 7.4): -1.3361765
• Log P: -0.11042318
• Molar Refractivity: 110.0157 cm^3
• Polarizability: 38.56749 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.52
• LOG S: -2.4
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6