2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase ID: 570650
• Molecular Formular: C18H23N3O4S2
• Molecular Mass: 409.52292
• Monoisotopic Mass: 409.11299823
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCc3nc(sc3)C)cccc2)CC1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O4S2/c1-13-20-14(12-26-13)11-19-18(22)16-5-3-4-6-17(16)25-15-7-9-21(10-8-15)27(2,23)24/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
• InChIKey: BFJAYIXWJNZWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2254388
• LogD (pH = 7.4): 0.22642006
• Log P: 0.22643271
• Molar Refractivity: 103.5591 cm^3
• Polarizability: 40.531574 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -4.85
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5