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

• ChemBase ID: 578614
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: C(c1cnc(N2CC(NCc3cocc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1cocc1)(F)F
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)13-3-4-15(21-9-13)22-6-1-2-14(10-22)20-8-12-5-7-23-11-12/h3-5,7,9,11,14,20H,1-2,6,8,10H2
• InChIKey: ZSEWIKJBIROEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34923208
• LogD (pH = 7.4): 1.9327943
• Log P: 3.301803
• Molar Refractivity: 81.6785 cm^3
• Polarizability: 29.958551 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 4