4-(1H-pyrazol-1-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 848587
• Molecular Formular: C14H19N7O3
• Molecular Mass: 333.34576
• Monoisotopic Mass: 333.1549375
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCCn2nnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCCn1cnnn1
• InChI: InChI=1S/C14H19N7O3/c22-12(3-1-7-20-11-15-17-18-20)19-9-4-14(5-10-19,13(23)24)21-8-2-6-16-21/h2,6,8,11H,1,3-5,7,9-10H2,(H,23,24)
• InChIKey: FREJLCUOVXHYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-[4-(1H-tetrazol-1-yl)butanoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7073603
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8630269
• LogD (pH = 7.4): -4.3667693
• Log P: -1.1730813
• Molar Refractivity: 107.238 cm^3
• Polarizability: 31.382385 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.4
• LOG S: -2.6
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 6