4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(2-methylpentyl)piperidine

• ChemBase ID: 832625
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: n1n(cc(n1)C1CC1)C1CCN(CC1)CC(CCC)C
• Canonical SMILES: CCCC(CN1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C16H28N4/c1-3-4-13(2)11-19-9-7-15(8-10-19)20-12-16(17-18-20)14-5-6-14/h12-15H,3-11H2,1-2H3
• InChIKey: DCRBMROQQGYRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(2-methylpentyl)piperidine
• IUPAC Traditional name: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-(2-methylpentyl)piperidine
• Synonyms: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(2-methylpentyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35567662
• LogD (pH = 7.4): 0.6508811
• Log P: 3.091643
• Molar Refractivity: 93.7064 cm^3
• Polarizability: 31.952827 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -2.56
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6