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

• ChemBase ID: 351829
• Molecular Formular: C14H22N2O3S2
• Molecular Mass: 330.46608
• Monoisotopic Mass: 330.10718457
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C14H22N2O3S2/c1-11-7-10-20-14(11)21(18,19)16-9-4-3-5-13(16)6-8-15-12(2)17/h7,10,13H,3-6,8-9H2,1-2H3,(H,15,17)
• InChIKey: CTMYJMVIFOYPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-{2-[1-(3-methylthiophen-2-ylsulfonyl)piperidin-2-yl]ethyl}acetamide
• Synonyms: N-(2-{1-[(3-methyl-2-thienyl)sulfonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4784437
• LogD (pH = 7.4): 1.4784437
• Log P: 1.4784437
• Molar Refractivity: 83.3874 cm^3
• Polarizability: 33.16326 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.87
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4