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

• ChemBase ID: 625166
• Molecular Formular: C20H24F3N3O
• Molecular Mass: 379.4192696
• Monoisotopic Mass: 379.18714706
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H24F3N3O/c1-3-26-13-17(14(2)24-26)12-25-9-5-7-16(11-25)19(27)15-6-4-8-18(10-15)20(21,22)23/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3
• InChIKey: NOOZMVNIXPXZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(1-ethyl-3-methyl-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): 1.4937418
• LogD (pH = 7.4): 3.2040281
• Log P: 3.6917863
• Molar Refractivity: 110.8629 cm^3
• Polarizability: 36.840954 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.01
• LOG S: -4.58
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4