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

• ChemBase ID: 690069
• Molecular Formular: C18H33N5O
• Molecular Mass: 335.48752
• Monoisotopic Mass: 335.2685107
• SMILES: n1nc(cn1CC1CCN(CC1)CCCCCC)CN1CC(C1)O
• Canonical SMILES: CCCCCCN1CCC(CC1)Cn1nnc(c1)CN1CC(C1)O
• InChI: InChI=1S/C18H33N5O/c1-2-3-4-5-8-21-9-6-16(7-10-21)11-23-13-17(19-20-23)12-22-14-18(24)15-22/h13,16,18,24H,2-12,14-15H2,1H3
• InChIKey: DJFDGGLDCOYYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5649514
• LogD (pH = 7.4): -0.3079548
• Log P: 1.941682
• Molar Refractivity: 108.6771 cm^3
• Polarizability: 37.855137 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -2.58
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 11