4-({1-cyclohexyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase ID: 846956
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)COCC1OCCC1)C1CCCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)COCC1CCCO1)C1CCCCC1
• InChI: InChI=1S/C21H36N4O2/c1-24-11-9-17(10-12-24)14-20-22-21(16-26-15-19-8-5-13-27-19)25(23-20)18-6-3-2-4-7-18/h17-19H,2-16H2,1H3
• InChIKey: WNYDEXGJQFHXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-cyclohexyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• IUPAC Traditional name: 4-({1-cyclohexyl-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• Synonyms: 4-({1-cyclohexyl-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.15
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.59

JChem

• Molar Refractivity: 119.2243 cm^3
• Polarizability: 41.80799 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4201674
• LogD (pH = 7.4): 1.2678409
• Log P: 2.7925029