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

• ChemBase ID: 737553
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)CCCn2ncnc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCCn1cncn1
• InChI: InChI=1S/C18H22N4O3/c23-17(7-3-9-22-13-19-12-20-22)21-8-2-6-16(11-21)14-4-1-5-15(10-14)18(24)25/h1,4-5,10,12-13,16H,2-3,6-9,11H2,(H,24,25)
• InChIKey: QCZAISLHMYGHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0485897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10469256
• LogD (pH = 7.4): -1.7695069
• Log P: 1.2575824
• Molar Refractivity: 105.2549 cm^3
• Polarizability: 35.259327 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