1-({1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 641315
• Molecular Formular: C15H16F3N5O2
• Molecular Mass: 355.3150496
• Monoisotopic Mass: 355.12560944
• SMILES: c1(nnn(c1)CC1CN(c2c(C(F)(F)F)cccn2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O2/c16-15(17,18)11-4-1-5-19-13(11)22-6-2-3-10(7-22)8-23-9-12(14(24)25)20-21-23/h1,4-5,9-10H,2-3,6-8H2,(H,24,25)
• InChIKey: ACNDAOXXPRZKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-({1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.023082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.79157573
• LogD (pH = 7.4): -0.50827974
• Log P: 1.0939926
• Molar Refractivity: 95.0017 cm^3
• Polarizability: 30.027365 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -3.88
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4