N-benzyl-3-chloro-N-ethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 632122
• Molecular Formular: C22H27ClN2O4S
• Molecular Mass: 450.97878
• Monoisotopic Mass: 450.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(Cc3ccccc3)CC)cc2)Cl)CC1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C22H27ClN2O4S/c1-3-24(16-17-7-5-4-6-8-17)22(26)18-9-10-21(20(23)15-18)29-19-11-13-25(14-12-19)30(2,27)28/h4-10,15,19H,3,11-14,16H2,1-2H3
• InChIKey: RXXRTLHFKYLBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.547632
• LogD (pH = 7.4): 2.547632
• Log P: 2.547632
• Molar Refractivity: 118.8823 cm^3
• Polarizability: 46.50311 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.33
• LOG S: -4.7
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5