N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase ID: 448341
• Molecular Formular: C21H27F3N4O
• Molecular Mass: 408.4604896
• Monoisotopic Mass: 408.21369616
• SMILES: C(c1cnc(N2CC(NC3CCN(Cc4occc4)CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NC1CCN(CC1)Cc1ccco1)(F)F
• InChI: InChI=1S/C21H27F3N4O/c22-21(23,24)16-5-6-20(25-13-16)28-9-1-3-18(14-28)26-17-7-10-27(11-8-17)15-19-4-2-12-29-19/h2,4-6,12-13,17-18,26H,1,3,7-11,14-15H2
• InChIKey: QKAUJUXFINJHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC Traditional name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• Synonyms: N-[1-(2-furylmethyl)-4-piperidinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1942579
• LogD (pH = 7.4): 0.6181942
• Log P: 3.2486103
• Molar Refractivity: 107.0071 cm^3
• Polarizability: 39.893475 Å^3
• Polar Surface Area: 44.54 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: 3.52
• LOG S: -4.63
• Polar Surface Area: 44.54 Å^2
• Rotatable Bonds: 5