2-[5-(1-acetylpiperidin-2-yl)-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 753677
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(nc(nn1CC(=O)O)c1occc1)C1N(C(=O)C)CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCCCN1C(=O)C)c1ccco1
• InChI: InChI=1S/C15H18N4O4/c1-10(20)18-7-3-2-5-11(18)15-16-14(12-6-4-8-23-12)17-19(15)9-13(21)22/h4,6,8,11H,2-3,5,7,9H2,1H3,(H,21,22)
• InChIKey: UOUJBQOQJHVPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-acetylpiperidin-2-yl)-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(1-acetylpiperidin-2-yl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(1-acetylpiperidin-2-yl)-3-(2-furyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2844377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24716368
• LogD (pH = 7.4): -1.9982823
• Log P: 0.99225676
• Molar Refractivity: 102.0503 cm^3
• Polarizability: 31.072214 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -1.96
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4