N-{[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase ID: 605936
• Molecular Formular: C17H24N4O2S2
• Molecular Mass: 380.52806
• Monoisotopic Mass: 380.13406803
• SMILES: c1(sc(nn1)CC)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCc1nnc(s1)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O2S2/c1-2-16-19-20-17(24-16)21-10-6-9-15(12-21)11-18-25(22,23)13-14-7-4-3-5-8-14/h3-5,7-8,15,18H,2,6,9-13H2,1H3
• InChIKey: MVKSJSCONAHOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.610014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2680476
• LogD (pH = 7.4): 2.267832
• Log P: 2.2680693
• Molar Refractivity: 102.2409 cm^3
• Polarizability: 39.07822 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.49
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6