4-(1H-pyrazol-1-yl)-1-[3-(pyridin-2-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 864883
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCc1ccccn1
• InChI: InChI=1S/C17H20N4O3/c22-15(6-5-14-4-1-2-9-18-14)20-12-7-17(8-13-20,16(23)24)21-11-3-10-19-21/h1-4,9-11H,5-8,12-13H2,(H,23,24)
• InChIKey: UDSIWDDYMZJEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-[3-(pyridin-2-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-[3-(pyridin-2-yl)propanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-(3-pyridin-2-ylpropanoyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4906764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.642335
• LogD (pH = 7.4): -3.0466251
• Log P: -0.8555722
• Molar Refractivity: 97.5503 cm^3
• Polarizability: 33.438698 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -0.82
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5