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

• ChemBase ID: 745701
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1n(cc(n1)CCO)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H21N5O/c21-9-5-14-12-20(18-17-14)15-3-7-19(8-4-15)11-13-2-1-6-16-10-13/h1-2,6,10,12,15,21H,3-5,7-9,11H2
• InChIKey: ONBNPCHTKQCYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4851992
• LogD (pH = 7.4): -0.71161884
• Log P: 0.10497171
• Molar Refractivity: 92.2183 cm^3
• Polarizability: 30.947754 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: 5
• H Donor: 1
• Log P: -1.22
• LOG S: 0.54
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5