1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 746188
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C1(C(=O)O)(CN(C/C(=C/c2occc2)/C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C/C(=C/c1ccco1)/C)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-14(11-15-5-3-9-22-15)12-18-8-4-6-17(13-18,16(19)20)7-10-21-2/h3,5,9,11H,4,6-8,10,12-13H2,1-2H3,(H,19,20)/b14-11+
• InChIKey: BZWCQAWCBOZSMV-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8262398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46851778
• LogD (pH = 7.4): -0.4696513
• Log P: -0.46360153
• Molar Refractivity: 85.602 cm^3
• Polarizability: 32.979137 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -5.98
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 7