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

• ChemBase ID: 479836
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O/c1-13-16(10-24(2)23-13)12-25-8-4-6-15(11-25)18(26)14-5-3-7-17(9-14)19(20,21)22/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3
• InChIKey: YNYIWYVUQJPOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.358992
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.084619
• LogD (pH = 7.4): 2.8090038
• Log P: 3.3349783
• Molar Refractivity: 106.1143 cm^3
• Polarizability: 35.016 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: 3.48
• LOG S: -4.16
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4