1-(2,5-dimethylfuran-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 682708
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(C(=O)N2CCC(n3nccc3)(C(=O)O)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C16H19N3O4/c1-11-10-13(12(2)23-11)14(20)18-8-4-16(5-9-18,15(21)22)19-7-3-6-17-19/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,21,22)
• InChIKey: YJWOXVHARSTNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,5-dimethyl-3-furoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.829679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9271518
• LogD (pH = 7.4): -2.4979124
• Log P: 0.6614464
• Molar Refractivity: 94.2914 cm^3
• Polarizability: 30.901749 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: 1.31
• LOG S: -2.63
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3