5-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]pentan-1-ol

• ChemBase ID: 416333
• Molecular Formular: C12H22N4O
• Molecular Mass: 238.32928
• Monoisotopic Mass: 238.17936134
• SMILES: n1nn(cc1C1CNCCC1)CCCCCO
• Canonical SMILES: OCCCCCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C12H22N4O/c17-8-3-1-2-7-16-10-12(14-15-16)11-5-4-6-13-9-11/h10-11,13,17H,1-9H2
• InChIKey: KVKCRLYYEHASDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]pentan-1-ol
• IUPAC Traditional name: 5-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]pentan-1-ol
• Synonyms: 5-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)pentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.44808
• LogD (pH = 7.4): -1.4634606
• Log P: 0.7428746
• Molar Refractivity: 78.5908 cm^3
• Polarizability: 25.939928 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: 0.02
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6