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

• ChemBase ID: 350635
• Molecular Formular: C22H23ClN4O
• Molecular Mass: 394.89722
• Monoisotopic Mass: 394.15603906
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H23ClN4O/c1-16-6-2-3-10-20(16)18-8-5-11-26(14-18)22(28)21-15-27(25-24-21)13-17-7-4-9-19(23)12-17/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3
• InChIKey: RZRLDPHXWVCXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.895155
• LogD (pH = 7.4): 4.895155
• Log P: 4.895155
• Molar Refractivity: 122.9854 cm^3
• Polarizability: 42.157207 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.07
• LOG S: -6.28
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4