4-[1-(2-phenoxyethyl)-1H-1,2,3-triazol-4-yl]-1-(propan-2-yl)piperidine

• ChemBase ID: 588275
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1nn(cc1C1CCN(CC1)C(C)C)CCOc1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)c1nnn(c1)CCOc1ccccc1)C
• InChI: InChI=1S/C18H26N4O/c1-15(2)21-10-8-16(9-11-21)18-14-22(20-19-18)12-13-23-17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3
• InChIKey: CGPZEWTZMYHHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-phenoxyethyl)-1H-1,2,3-triazol-4-yl]-1-(propan-2-yl)piperidine
• IUPAC Traditional name: 1-isopropyl-4-[1-(2-phenoxyethyl)-1,2,3-triazol-4-yl]piperidine
• Synonyms: 1-isopropyl-4-[1-(2-phenoxyethyl)-1H-1,2,3-triazol-4-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1829244
• LogD (pH = 7.4): 1.3719574
• Log P: 3.0556586
• Molar Refractivity: 103.3558 cm^3
• Polarizability: 35.586555 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -2.71
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6