2-[1-({1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase ID: 388811
• Molecular Formular: C18H25F3N6
• Molecular Mass: 382.4265096
• Monoisotopic Mass: 382.20927949
• SMILES: c1(nnn(c1)CC1CCN(c2nc(cc(C(F)(F)F)c2)C)CC1)C(N)(C)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C18H25F3N6/c1-12-8-14(18(19,20)21)9-16(23-12)26-6-4-13(5-7-26)10-27-11-15(24-25-27)17(2,3)22/h8-9,11,13H,4-7,10,22H2,1-3H3
• InChIKey: LKNDQOVDWCKQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC Traditional name: 2-[1-({1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]propan-2-amine
• Synonyms: 2-[1-({1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1264396
• LogD (pH = 7.4): 1.5376109
• Log P: 2.9935312
• Molar Refractivity: 109.9662 cm^3
• Polarizability: 36.224545 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.12
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4