2-{1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 736240
• Molecular Formular: C15H28N4O
• Molecular Mass: 280.40902
• Monoisotopic Mass: 280.22631154
• SMILES: n1nc(cn1CC1CCN(CC1)CCCCC)CCO
• Canonical SMILES: CCCCCN1CCC(CC1)Cn1nnc(c1)CCO
• InChI: InChI=1S/C15H28N4O/c1-2-3-4-8-18-9-5-14(6-10-18)12-19-13-15(7-11-20)16-17-19/h13-14,20H,2-12H2,1H3
• InChIKey: HLGOLGCSCPMAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(1-pentylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 2-{1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6095151
• LogD (pH = 7.4): -0.5374974
• Log P: 1.8272394
• Molar Refractivity: 93.0552 cm^3
• Polarizability: 31.458086 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -1.28
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8