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

• ChemBase ID: 353961
• Molecular Formular: C22H28F3N5
• Molecular Mass: 419.4864296
• Monoisotopic Mass: 419.22968058
• SMILES: C(c1cnc(N2CC(NC3CCN(Cc4ncccc4)CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NC1CCN(CC1)Cc1ccccn1)(F)F
• InChI: InChI=1S/C22H28F3N5/c23-22(24,25)17-6-7-21(27-14-17)30-11-3-5-20(16-30)28-18-8-12-29(13-9-18)15-19-4-1-2-10-26-19/h1-2,4,6-7,10,14,18,20,28H,3,5,8-9,11-13,15-16H2
• InChIKey: VYUOFMDVSFBEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7317551
• LogD (pH = 7.4): 0.49331924
• Log P: 3.0521631
• Molar Refractivity: 111.9371 cm^3
• Polarizability: 42.07996 Å^3
• Polar Surface Area: 44.29 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: 2.84
• LOG S: -4.82
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5