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

• ChemBase ID: 489275
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCc1cccnc1
• InChI: InChI=1S/C17H20N4O3/c22-15(5-4-14-3-1-8-18-13-14)20-11-6-17(7-12-20,16(23)24)21-10-2-9-19-21/h1-3,8-10,13H,4-7,11-12H2,(H,23,24)
• InChIKey: KSLBYYOQIUGUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5509918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2337023
• LogD (pH = 7.4): -2.7696905
• Log P: -0.6182978
• Molar Refractivity: 97.9741 cm^3
• Polarizability: 33.438232 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