1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazine

• ChemBase ID: 865974
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: n1n(cc(n1)CN1CCNCC1)C1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)n1nnc(c1)CN1CCNCC1
• InChI: InChI=1S/C18H27N7/c1-15-12-18(2-5-20-15)24-8-3-17(4-9-24)25-14-16(21-22-25)13-23-10-6-19-7-11-23/h2,5,12,14,17,19H,3-4,6-11,13H2,1H3
• InChIKey: BOUAEHRFYPYSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazine
• IUPAC Traditional name: 1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)piperazine
• Synonyms: 1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.225881
• LogD (pH = 7.4): -2.7202394
• Log P: 0.3387944
• Molar Refractivity: 110.4785 cm^3
• Polarizability: 37.783016 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -1.48
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4