1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase ID: 725817
• Molecular Formular: C18H20F3N3O2
• Molecular Mass: 367.3655096
• Monoisotopic Mass: 367.15076156
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N3O2/c1-12-16(11-23(2)22-12)17(25)24-8-6-14(7-9-24)26-15-5-3-4-13(10-15)18(19,20)21/h3-5,10-11,14H,6-9H2,1-2H3
• InChIKey: NBJKTODWNBAZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(1,3-dimethylpyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• Synonyms: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3603837
• LogD (pH = 7.4): 2.3605263
• Log P: 2.3605282
• Molar Refractivity: 102.3826 cm^3
• Polarizability: 33.398273 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -4.03
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4