N,1-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 690341
• Molecular Formular: C21H27F3N4O
• Molecular Mass: 408.4604896
• Monoisotopic Mass: 408.21369616
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)n(ncc1)C
• Canonical SMILES: CN(C(=O)c1ccnn1C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O/c1-26(20(29)19-8-10-25-27(19)2)14-17-6-4-11-28(15-17)12-9-16-5-3-7-18(13-16)21(22,23)24/h3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,1-2H3
• InChIKey: OHVONRIIJJXLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazole-3-carboxamide
• Synonyms: N,1-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17313771
• LogD (pH = 7.4): 1.4095345
• Log P: 3.0390458
• Molar Refractivity: 119.2223 cm^3
• Polarizability: 39.654907 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -4.87
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6