4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 333178
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)[C@H]2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1)[C@@H]1CCCO1
• InChI: InChI=1S/C18H21N3O5/c22-16(15-4-2-12-26-15)20-9-6-18(7-10-20,17(23)24)21-8-5-13(19-21)14-3-1-11-25-14/h1,3,5,8,11,15H,2,4,6-7,9-10,12H2,(H,23,24)/t15-/m0/s1
• InChIKey: YZMWYMKFLROQMO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(2S)-tetrahydrofuran-2-ylcarbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.282105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34353998
• LogD (pH = 7.4): -2.0781448
• Log P: 0.89789134
• Molar Refractivity: 101.7029 cm^3
• Polarizability: 36.23258 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -2.49
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 4