2-[1-({1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 533179
• Molecular Formular: C16H20F3N5O
• Molecular Mass: 355.3581096
• Monoisotopic Mass: 355.16199495
• SMILES: n1nc(cn1CC1CN(c2cc(C(F)(F)F)ccn2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c17-16(18,19)13-3-5-20-15(8-13)23-6-1-2-12(9-23)10-24-11-14(4-7-25)21-22-24/h3,5,8,11-12,25H,1-2,4,6-7,9-10H2
• InChIKey: SHIZXYCDQKLTEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-({1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 2-[1-({1-[4-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5934643
• LogD (pH = 7.4): 2.2250116
• Log P: 2.2460823
• Molar Refractivity: 99.1106 cm^3
• Polarizability: 31.759148 Å^3
• Polar Surface Area: 67.07 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: 1.31
• LOG S: -2.91
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5