2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyridine

• ChemBase ID: 456770
• Molecular Formular: C17H20F3N5
• Molecular Mass: 351.3694096
• Monoisotopic Mass: 351.16708033
• SMILES: n1nc(cn1CC1CCN(c2cc(C(F)(F)F)ccn2)CC1)C1CC1
• Canonical SMILES: FC(c1ccnc(c1)N1CCC(CC1)Cn1nnc(c1)C1CC1)(F)F
• InChI: InChI=1S/C17H20F3N5/c18-17(19,20)14-3-6-21-16(9-14)24-7-4-12(5-8-24)10-25-11-15(22-23-25)13-1-2-13/h3,6,9,11-13H,1-2,4-5,7-8,10H2
• InChIKey: RYEXXCFANABOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyridine
• Synonyms: 2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9097621
• LogD (pH = 7.4): 3.543336
• Log P: 3.564557
• Molar Refractivity: 100.207 cm^3
• Polarizability: 32.178223 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.38
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4