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

• ChemBase ID: 658556
• Molecular Formular: C19H25ClN4O4S
• Molecular Mass: 440.9442
• Monoisotopic Mass: 440.12850398
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CCc3c[nH]nc3)C)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)N(CCc1cn[nH]c1)C
• InChI: InChI=1S/C19H25ClN4O4S/c1-23(8-5-14-12-21-22-13-14)19(25)15-3-4-18(17(20)11-15)28-16-6-9-24(10-7-16)29(2,26)27/h3-4,11-13,16H,5-10H2,1-2H3,(H,21,22)
• InChIKey: VXZQIRPAWVPJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7835282
• LogD (pH = 7.4): 0.7836674
• Log P: 0.78366923
• Molar Refractivity: 112.5761 cm^3
• Polarizability: 43.38865 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.58
• LOG S: -4.92
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 6