4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(2-ethylphenyl)methyl]piperidine

• ChemBase ID: 785361
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1CN1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C19H26N4/c1-2-15-5-3-4-6-17(15)13-22-11-9-18(10-12-22)23-14-19(20-21-23)16-7-8-16/h3-6,14,16,18H,2,7-13H2,1H3
• InChIKey: XXJWKBYVPYNENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(2-ethylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-[(2-ethylphenyl)methyl]piperidine
• Synonyms: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(2-ethylbenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41423702
• LogD (pH = 7.4): 1.9823726
• Log P: 3.6406658
• Molar Refractivity: 105.015 cm^3
• Polarizability: 35.95081 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -3.02
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5