N-(2-{1-[(3-chlorophenyl)methanesulfonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 317332
• Molecular Formular: C16H23ClN2O3S
• Molecular Mass: 358.88342
• Monoisotopic Mass: 358.11179129
• SMILES: S(=O)(=O)(N1C(CCNC(=O)C)CCCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H23ClN2O3S/c1-13(20)18-9-8-16-7-2-3-10-19(16)23(21,22)12-14-5-4-6-15(17)11-14/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,18,20)
• InChIKey: ZWNCLLPTEAHDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(3-chlorophenyl)methanesulfonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[(3-chlorophenyl)methanesulfonyl]piperidin-2-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[(3-chlorobenzyl)sulfonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.099562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3847653
• LogD (pH = 7.4): 1.3847654
• Log P: 1.3847654
• Molar Refractivity: 91.4727 cm^3
• Polarizability: 36.441322 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: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.69
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5