1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

• ChemBase ID: 773018
• Molecular Formular: C20H29F3N4O
• Molecular Mass: 398.4656696
• Monoisotopic Mass: 398.22934623
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC(F)(F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCC(F)(F)F
• InChI: InChI=1S/C20H29F3N4O/c1-15-3-2-4-17(25-15)13-26-9-7-18(8-10-26)27-11-5-16(6-12-27)19(28)24-14-20(21,22)23/h2-4,16,18H,5-14H2,1H3,(H,24,28)
• InChIKey: RPAQBQFTGWFBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• Synonyms: 1'-[(6-methyl-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6317196
• LogD (pH = 7.4): -1.0065655
• Log P: 0.90820897
• Molar Refractivity: 102.5151 cm^3
• Polarizability: 38.976105 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -3.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5