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

• ChemBase ID: 575995
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: n1nc(cn1C1CCN(C(=O)C2(C)CCCCC2)CC1)C(O)C
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C17H28N4O2/c1-13(22)15-12-21(19-18-15)14-6-10-20(11-7-14)16(23)17(2)8-4-3-5-9-17/h12-14,22H,3-11H2,1-2H3
• InChIKey: WHGWYBCSKPOJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 1-(1-{1-[(1-methylcyclohexyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8263272
• LogD (pH = 7.4): 1.8263332
• Log P: 1.8263334
• Molar Refractivity: 99.5315 cm^3
• Polarizability: 34.26704 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -2.8
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3