N-(2-{1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 763010
• Molecular Formular: C17H23N3O3S2
• Molecular Mass: 381.51282
• Monoisotopic Mass: 381.11808361
• SMILES: S(=O)(=O)(N1C(CCNC(=O)C)CCCC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H23N3O3S2/c1-12(21)18-9-8-14-5-3-4-10-20(14)25(22,23)15-6-7-16-17(11-15)24-13(2)19-16/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,18,21)
• InChIKey: LXUMNMLCZFNBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-{2-[1-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)piperidin-2-yl]ethyl}acetamide
• Synonyms: N-(2-{1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2815651
• LogD (pH = 7.4): 1.2818712
• Log P: 1.2818751
• Molar Refractivity: 97.5919 cm^3
• Polarizability: 39.738014 Å^3
• Polar Surface Area: 79.37 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: 1.61
• LOG S: -3.36
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4