3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide

• ChemBase ID: 731569
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NC)cc2)Cl)CC1)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H19ClN2O4S/c1-16-14(18)10-3-4-13(12(15)9-10)21-11-5-7-17(8-6-11)22(2,19)20/h3-4,9,11H,5-8H2,1-2H3,(H,16,18)
• InChIKey: JZWDYTKLWZWTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• Synonyms: 3-chloro-N-methyl-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.19
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.24267459
• LogD (pH = 7.4): 0.24267484
• Log P: 0.24267486
• Molar Refractivity: 84.6244 cm^3
• Polarizability: 33.319923 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.598349
• H Acceptors: 4