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

• ChemBase ID: 701436
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1nc(cn1CC1CCN(CC(=O)O)CC1)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)Cn1nnc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-14-3-1-2-13(8-14)15-10-21(19-18-15)9-12-4-6-20(7-5-12)11-16(22)23/h1-3,8,10,12H,4-7,9,11H2,(H,22,23)
• InChIKey: SETNXGPESVCCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5279335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.107352115
• LogD (pH = 7.4): -0.10946016
• Log P: -0.10738506
• Molar Refractivity: 99.2411 cm^3
• Polarizability: 35.047028 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.98
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5