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

• ChemBase ID: 527409
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(N1C(CCNC(=O)C)CCCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C16H21N3O3S/c1-13(20)18-9-8-15-6-2-3-10-19(15)23(21,22)16-7-4-5-14(11-16)12-17/h4-5,7,11,15H,2-3,6,8-10H2,1H3,(H,18,20)
• InChIKey: DUMKTVUJADLLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.549935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8746806
• LogD (pH = 7.4): 0.87468064
• Log P: 0.87468064
• Molar Refractivity: 87.8021 cm^3
• Polarizability: 34.51694 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -3.07
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 4