3-[2-(methylsulfanyl)benzoyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase ID: 769025
• Molecular Formular: C19H25N3O3S2
• Molecular Mass: 407.5501
• Monoisotopic Mass: 407.13373368
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O3S2/c1-13-19(14(2)21(3)20-13)27(24,25)22-11-7-8-15(12-22)18(23)16-9-5-6-10-17(16)26-4/h5-6,9-10,15H,7-8,11-12H2,1-4H3
• InChIKey: RDXRNCAQIJWEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylsulfanyl)benzoyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
• IUPAC Traditional name: 3-[2-(methylsulfanyl)benzoyl]-1-(trimethylpyrazol-4-ylsulfonyl)piperidine
• Synonyms: [2-(methylthio)phenyl]{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.935337
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3967617
• LogD (pH = 7.4): 2.3968928
• Log P: 2.3968945
• Molar Refractivity: 121.4578 cm^3
• Polarizability: 42.58338 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.22
• LOG S: -4.07
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3