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

• ChemBase ID: 412407
• Molecular Formular: C15H17ClN4O2
• Molecular Mass: 320.77408
• Monoisotopic Mass: 320.10400348
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H17ClN4O2/c16-13-6-2-1-4-11(13)8-20-10-14(17-18-20)15(22)19-7-3-5-12(21)9-19/h1-2,4,6,10,12,21H,3,5,7-9H2
• InChIKey: HZLJGLLIYLNHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.808053
• LogD (pH = 7.4): 1.8080531
• Log P: 1.8080531
• Molar Refractivity: 94.7391 cm^3
• Polarizability: 31.496994 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -3.47
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3