1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

• ChemBase ID: 452183
• Molecular Formular: C21H30F3N3O
• Molecular Mass: 397.4776096
• Monoisotopic Mass: 397.23409726
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC(F)(F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCC(F)(F)F
• InChI: InChI=1S/C21H30F3N3O/c1-16-4-2-3-5-18(16)14-26-10-8-19(9-11-26)27-12-6-17(7-13-27)20(28)25-15-21(22,23)24/h2-5,17,19H,6-15H2,1H3,(H,25,28)
• InChIKey: ZCQNOFNLHKWQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• Synonyms: 1'-(2-methylbenzyl)-N-(2,2,2-trifluoroethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.488185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4114735
• LogD (pH = 7.4): 0.09277803
• Log P: 2.3409998
• Molar Refractivity: 105.6439 cm^3
• Polarizability: 39.827682 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.48
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5