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

• ChemBase ID: 845867
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)Cc3ccccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3S2/c1-13-16(25-20-19-13)17(22)21-9-5-8-15(11-21)10-18-26(23,24)12-14-6-3-2-4-7-14/h2-4,6-7,15,18H,5,8-12H2,1H3
• InChIKey: QXMBPDLYGDIJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0276653
• LogD (pH = 7.4): 1.0274312
• Log P: 1.0276685
• Molar Refractivity: 101.4856 cm^3
• Polarizability: 39.022087 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.33
• LOG S: -3.78
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5