1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine-2-carboxylic acid

• ChemBase ID: 514687
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1n(cc(n1)CN1C(C(=O)O)CCCC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H18N4O2/c20-15(21)14-8-4-5-9-18(14)10-12-11-19(17-16-12)13-6-2-1-3-7-13/h1-3,6-7,11,14H,4-5,8-10H2,(H,20,21)
• InChIKey: DRJAUIQLUCUKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidine-2-carboxylic acid
• Synonyms: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8183882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08213525
• LogD (pH = 7.4): -0.94318855
• Log P: -0.040996145
• Molar Refractivity: 78.7691 cm^3
• Polarizability: 30.724726 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -4.64
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4