1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 707969
• Molecular Formular: C19H24F3N3
• Molecular Mass: 351.4091696
• Monoisotopic Mass: 351.19223244
• SMILES: c1(cn(nc1)C)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3/c1-24-12-17(11-23-24)14-25-9-3-5-16(13-25)8-7-15-4-2-6-18(10-15)19(20,21)22/h2,4,6,10-12,16H,3,5,7-9,13-14H2,1H3
• InChIKey: XVFUGIGYAPVJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3478056
• LogD (pH = 7.4): 3.009477
• Log P: 4.4586315
• Molar Refractivity: 105.3884 cm^3
• Polarizability: 34.90731 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.74
• LOG S: -3.95
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6