1-(2-methylfuran-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 413363
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2c(occ2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccoc1C)n1cccn1
• InChI: InChI=1S/C15H17N3O4/c1-11-12(3-10-22-11)13(19)17-8-4-15(5-9-17,14(20)21)18-7-2-6-16-18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,20,21)
• InChIKey: CAFYYGIIWVADSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylfuran-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methylfuran-3-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-methyl-3-furoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8637242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0934107
• LogD (pH = 7.4): -2.6808627
• Log P: 0.55491805
• Molar Refractivity: 89.1417 cm^3
• Polarizability: 29.148787 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.14
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3