4-(1H-pyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 316562
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C14H20N4O3/c19-12(20)14(18-9-3-6-15-18)4-10-17(11-5-14)13(21)16-7-1-2-8-16/h3,6,9H,1-2,4-5,7-8,10-11H2,(H,19,20)
• InChIKey: PPTAVWMMRCQNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-(pyrrolidin-1-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.7999068
• LogD (pH = 7.4): -3.3712652
• Log P: -0.11945914
• Molar Refractivity: 86.8192 cm^3
• Polarizability: 28.880548 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8316488
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.78
• LOG S: -2.0
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1