1-{5-[2-chloro-5-(piperidin-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase ID: 369121
• Molecular Formular: C17H23ClN4O
• Molecular Mass: 334.84372
• Monoisotopic Mass: 334.15603906
• SMILES: c1(c2cc(N3CCCCC3)ccc2Cl)n(ncn1)CC(O)CC
• Canonical SMILES: CCC(Cn1ncnc1c1cc(ccc1Cl)N1CCCCC1)O
• InChI: InChI=1S/C17H23ClN4O/c1-2-14(23)11-22-17(19-12-20-22)15-10-13(6-7-16(15)18)21-8-4-3-5-9-21/h6-7,10,12,14,23H,2-5,8-9,11H2,1H3
• InChIKey: WBOGERMUNOEBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[2-chloro-5-(piperidin-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{5-[2-chloro-5-(piperidin-1-yl)phenyl]-1,2,4-triazol-1-yl}butan-2-ol
• Synonyms: 1-[5-(2-chloro-5-piperidin-1-ylphenyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.721537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.479731
• LogD (pH = 7.4): 3.5498354
• Log P: 3.5508065
• Molar Refractivity: 115.8476 cm^3
• Polarizability: 35.91704 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.2
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5