1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 554019
• Molecular Formular: C18H19ClF3N3O3S
• Molecular Mass: 449.8749696
• Monoisotopic Mass: 449.07877482
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H19ClF3N3O3S/c1-11-16(17(19)24(2)23-11)29(27,28)25-8-4-6-13(10-25)15(26)12-5-3-7-14(9-12)18(20,21)22/h3,5,7,9,13H,4,6,8,10H2,1-2H3
• InChIKey: ZCQCVJMYMJVTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.104212
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7660017
• LogD (pH = 7.4): 2.7660196
• Log P: 2.7660198
• Molar Refractivity: 114.3288 cm^3
• Polarizability: 39.163937 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: 3.75
• LOG S: -5.17
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3