1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-propoxypiperidine

• ChemBase ID: 449876
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-2-10-25-15-7-5-9-22(12-15)18(24)17-13-23(21-20-17)11-14-6-3-4-8-16(14)19/h3-4,6,8,13,15H,2,5,7,9-12H2,1H3
• InChIKey: UHCBCDAAVJFTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-propoxypiperidine
• IUPAC Traditional name: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-propoxypiperidine
• Synonyms: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-propoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.33051
• LogD (pH = 7.4): 3.33051
• Log P: 3.33051
• Molar Refractivity: 108.7629 cm^3
• Polarizability: 37.060986 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.68
• LOG S: -4.14
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4