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

• ChemBase ID: 631551
• Molecular Formular: C19H22F3N3O3S
• Molecular Mass: 429.4564896
• Monoisotopic Mass: 429.13339724
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O3S/c1-12-18(13(2)24(3)23-12)29(27,28)25-9-5-7-15(11-25)17(26)14-6-4-8-16(10-14)19(20,21)22/h4,6,8,10,15H,5,7,9,11H2,1-3H3
• InChIKey: FXRKPGOTZYTHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.10422
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6463928
• LogD (pH = 7.4): 2.6465242
• Log P: 2.6465259
• Molar Refractivity: 114.6726 cm^3
• Polarizability: 38.8759 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: 3.57
• LOG S: -4.83
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3