2-{5-[4-(piperidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 401799
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(n(ncn1)CCO)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OCCn1ncnc1c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C16H22N4O/c21-11-10-20-16(17-13-18-20)15-6-4-14(5-7-15)12-19-8-2-1-3-9-19/h4-7,13,21H,1-3,8-12H2
• InChIKey: LMRFEGKWUZSEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[4-(piperidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-{5-[4-(piperidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4940482
• LogD (pH = 7.4): -0.08448937
• Log P: 1.8410174
• Molar Refractivity: 106.2141 cm^3
• Polarizability: 32.588074 Å^3
• Polar Surface Area: 54.18 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: 1.49
• LOG S: -1.55
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5