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

• ChemBase ID: 340187
• Molecular Formular: C16H20F3N5O
• Molecular Mass: 355.3581096
• Monoisotopic Mass: 355.16199495
• SMILES: n1nc(cn1CC1CCN(c2nc(cc(C(F)(F)F)c2)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-11-6-13(16(17,18)19)7-15(20-11)23-4-2-12(3-5-23)8-24-9-14(10-25)21-22-24/h6-7,9,12,25H,2-5,8,10H2,1H3
• InChIKey: UPEGCMGGZAMRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.798626
• LogD (pH = 7.4): 1.9842795
• Log P: 2.098883
• Molar Refractivity: 99.1015 cm^3
• Polarizability: 31.756342 Å^3
• Polar Surface Area: 67.07 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: 1.81
• LOG S: -3.34
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4