4-phenoxy-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 704382
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: C1(C(=O)O)(CCN(C(=O)CCn2ncnc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCn1cncn1
• InChI: InChI=1S/C17H20N4O4/c22-15(6-9-21-13-18-12-19-21)20-10-7-17(8-11-20,16(23)24)25-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,23,24)
• InChIKey: XMMCEKBXYPCYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenoxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-phenoxy-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5626235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5346771
• LogD (pH = 7.4): -2.9378316
• Log P: 0.24073663
• Molar Refractivity: 100.6437 cm^3
• Polarizability: 34.170403 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.61
• LOG S: -2.23
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6