2-chloro-N-{[1-(propane-1-sulfonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 664194
• Molecular Formular: C16H23ClN2O3S
• Molecular Mass: 358.88342
• Monoisotopic Mass: 358.11179129
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H23ClN2O3S/c1-2-10-23(21,22)19-9-5-6-13(12-19)11-18-16(20)14-7-3-4-8-15(14)17/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,20)
• InChIKey: OLSWDDNZADCULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(propane-1-sulfonyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{[1-(propane-1-sulfonyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-chloro-N-{[1-(propylsulfonyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.607553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.934023
• LogD (pH = 7.4): 1.9340229
• Log P: 1.9340231
• Molar Refractivity: 92.2768 cm^3
• Polarizability: 36.252945 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -4.58
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3