2-{3-[(3-chlorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 818248
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: n1(c(nc(n1)Cc1cc(Cl)ccc1)CN1CC(O)CCC1)CC(=O)O
• Canonical SMILES: OC1CCCN(C1)Cc1nc(nn1CC(=O)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c18-13-4-1-3-12(7-13)8-15-19-16(22(20-15)11-17(24)25)10-21-6-2-5-14(23)9-21/h1,3-4,7,14,23H,2,5-6,8-11H2,(H,24,25)
• InChIKey: XWMWDMBNWOQDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3-chlorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {3-(3-chlorobenzyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3410845
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.71911347
• LogD (pH = 7.4): -1.4418365
• Log P: -0.68709564
• Molar Refractivity: 105.7444 cm^3
• Polarizability: 36.204212 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -5.46
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 6