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

• ChemBase ID: 678123
• Molecular Formular: C18H23ClN4O4S
• Molecular Mass: 426.91762
• Monoisotopic Mass: 426.11285392
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCn3nccc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCn1cccn1
• InChI: InChI=1S/C18H23ClN4O4S/c1-28(25,26)23-10-5-15(6-11-23)27-17-4-3-14(13-16(17)19)18(24)20-8-12-22-9-2-7-21-22/h2-4,7,9,13,15H,5-6,8,10-12H2,1H3,(H,20,24)
• InChIKey: IETIVZOOFNSALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47212294
• LogD (pH = 7.4): 0.4722541
• Log P: 0.4722558
• Molar Refractivity: 117.6168 cm^3
• Polarizability: 41.562187 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: 1.31
• LOG S: -5.24
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6