2-cycloheptyl-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 827749
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CCCCCC2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CC1CCCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-19(2,25)17-14-23(21-20-17)16-9-11-22(12-10-16)18(24)13-15-7-5-3-4-6-8-15/h14-16,25H,3-13H2,1-2H3
• InChIKey: WCXDQUGKHMDNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cycloheptyl-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-cycloheptyl-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 2-{1-[1-(cycloheptylacetyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3362536
• LogD (pH = 7.4): 2.3362548
• Log P: 2.336255
• Molar Refractivity: 108.9199 cm^3
• Polarizability: 37.9411 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.6
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4