2-{1-[1-(2-ethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 698408
• Molecular Formular: C18H34N4O
• Molecular Mass: 322.48876
• Monoisotopic Mass: 322.27326173
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CC)CCCC)C(O)(C)C
• Canonical SMILES: CCCCC(CN1CCC(CC1)n1nnc(c1)C(O)(C)C)CC
• InChI: InChI=1S/C18H34N4O/c1-5-7-8-15(6-2)13-21-11-9-16(10-12-21)22-14-17(19-20-22)18(3,4)23/h14-16,23H,5-13H2,1-4H3
• InChIKey: OHOZOCIXUPQRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2-ethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(2-ethylhexyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(2-ethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0682891
• LogD (pH = 7.4): 0.8934609
• Log P: 3.3852663
• Molar Refractivity: 106.4186 cm^3
• Polarizability: 37.055214 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: 2.77
• LOG S: -2.91
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8