N,1-dimethyl-N-[2-phenyl-1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 393018
• Molecular Formular: C27H31F3N4O
• Molecular Mass: 484.5564496
• Monoisotopic Mass: 484.24499629
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(C(F)(F)F)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cccc(c1)C(F)(F)F)Cc1ccccc1)C
• InChI: InChI=1S/C27H31F3N4O/c1-32-14-13-24(31-32)26(35)33(2)25(18-20-7-4-3-5-8-20)22-11-15-34(16-12-22)19-21-9-6-10-23(17-21)27(28,29)30/h3-10,13-14,17,22,25H,11-12,15-16,18-19H2,1-2H3
• InChIKey: CELZTWISFJODHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[2-phenyl-1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-[2-phenyl-1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: N,1-dimethyl-N-(2-phenyl-1-{1-[3-(trifluoromethyl)benzyl]-4-piperidinyl}ethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9601202
• LogD (pH = 7.4): 4.693348
• Log P: 5.2475786
• Molar Refractivity: 143.3544 cm^3
• Polarizability: 49.244324 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.46
• LOG S: -5.88
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7