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

• ChemBase ID: 511217
• Molecular Formular: C19H21ClF3N3O
• Molecular Mass: 399.8377496
• Monoisotopic Mass: 399.13252465
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H21ClF3N3O/c1-12-16(18(20)25(2)24-12)11-26-8-4-6-14(10-26)17(27)13-5-3-7-15(9-13)19(21,22)23/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3
• InChIKey: UZMZEDKZDCJMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.358978
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.138235
• LogD (pH = 7.4): 3.5065978
• Log P: 3.6540337
• Molar Refractivity: 110.9202 cm^3
• Polarizability: 36.998043 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -4.93
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4