1-[3-(furan-2-yl)-3-phenylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 559624
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)O)CC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C19H21NO5/c21-17(20-10-8-19(24,9-11-20)18(22)23)13-15(16-7-4-12-25-16)14-5-2-1-3-6-14/h1-7,12,15,24H,8-11,13H2,(H,22,23)
• InChIKey: IAVFXDXITDYXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)-3-phenylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(furan-2-yl)-3-phenylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-[3-(2-furyl)-3-phenylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.911457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47138038
• LogD (pH = 7.4): -2.0843587
• Log P: 1.1232784
• Molar Refractivity: 90.5424 cm^3
• Polarizability: 35.01148 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -2.96
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5