4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 540531
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)CCCn2ncnc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCCn1cncn1
• InChI: InChI=1S/C18H22N4O3/c23-17(4-2-10-22-13-19-12-20-22)21-9-1-3-16(11-21)14-5-7-15(8-6-14)18(24)25/h5-8,12-13,16H,1-4,9-11H2,(H,24,25)
• InChIKey: JXEHSGZIAIEYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.074442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07954227
• LogD (pH = 7.4): -1.7536405
• Log P: 1.2596936
• Molar Refractivity: 105.2549 cm^3
• Polarizability: 35.25929 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -2.9
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6