2-{4-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}acetic acid

• ChemBase ID: 780499
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1n(cc(n1)C(c1ccccc1)C)C1CCN(CC(=O)O)CC1
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)CC(=O)O)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-13(14-5-3-2-4-6-14)16-11-21(19-18-16)15-7-9-20(10-8-15)12-17(22)23/h2-6,11,13,15H,7-10,12H2,1H3,(H,22,23)
• InChIKey: UICDRDKFRYUROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: {4-[4-(1-phenylethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}acetic acid
• Synonyms: {4-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.147832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.696568
• LogD (pH = 7.4): -0.7013867
• Log P: -0.6965613
• Molar Refractivity: 98.742 cm^3
• Polarizability: 33.583355 Å^3
• Polar Surface Area: 71.25 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: 2.18
• LOG S: -5.42
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5