3-(2-methoxyethyl)-1-[(5-propylfuran-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 762106
• Molecular Formular: C17H27NO4
• Molecular Mass: 309.40058
• Monoisotopic Mass: 309.19400835
• SMILES: C1(C(=O)O)(CN(Cc2oc(cc2)CCC)CCC1)CCOC
• Canonical SMILES: CCCc1ccc(o1)CN1CCCC(C1)(CCOC)C(=O)O
• InChI: InChI=1S/C17H27NO4/c1-3-5-14-6-7-15(22-14)12-18-10-4-8-17(13-18,16(19)20)9-11-21-2/h6-7H,3-5,8-13H2,1-2H3,(H,19,20)
• InChIKey: VTTIZIKJJGJNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[(5-propylfuran-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[(5-propylfuran-2-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[(5-propyl-2-furyl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.748207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15646313
• LogD (pH = 7.4): -0.15590863
• Log P: -0.15230675
• Molar Refractivity: 85.2761 cm^3
• Polarizability: 33.071503 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -5.83
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 8