1-methanesulfonyl-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 591368
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-11-18-19-16(24-11)13-4-3-5-14(10-13)17-15(21)12-6-8-20(9-7-12)25(2,22)23/h3-5,10,12H,6-9H2,1-2H3,(H,17,21)
• InChIKey: UNILKMPSOLZTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-methanesulfonyl-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(methylsulfonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34238976
• LogD (pH = 7.4): 0.34239596
• Log P: 0.34239623
• Molar Refractivity: 109.393 cm^3
• Polarizability: 38.012356 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.56
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3