1-[1-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 390870
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(nnn(c1)CC1CCN(Cc2ncc(cc2)CC)CC1)C(O)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C18H27N5O/c1-3-15-4-5-17(19-10-15)12-22-8-6-16(7-9-22)11-23-13-18(14(2)24)20-21-23/h4-5,10,13-14,16,24H,3,6-9,11-12H2,1-2H3
• InChIKey: PQZHCOMVPGVGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 1-[1-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 1-[1-({1-[(5-ethyl-2-pyridinyl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17744343
• LogD (pH = 7.4): 1.5055391
• Log P: 1.9367859
• Molar Refractivity: 105.9508 cm^3
• Polarizability: 36.463837 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: 0.08
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6