2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 484328
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCCn3nccc3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCCn1cccn1
• InChI: InChI=1S/C18H24N4O4S/c1-27(24,25)22-12-7-15(8-13-22)26-17-6-3-2-5-16(17)18(23)19-10-14-21-11-4-9-20-21/h2-6,9,11,15H,7-8,10,12-14H2,1H3,(H,19,23)
• InChIKey: OGCWRANGWYLHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13192157
• LogD (pH = 7.4): -0.13179062
• Log P: -0.13178888
• Molar Refractivity: 112.812 cm^3
• Polarizability: 39.620262 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.62
• LOG S: -4.46
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6