1-(2-ethoxyethyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 828610
• Molecular Formular: C13H25NO4
• Molecular Mass: 259.3419
• Monoisotopic Mass: 259.17835829
• SMILES: C1(C(=O)O)(CN(CCC1)CCOCC)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CCOCC)C(=O)O
• InChI: InChI=1S/C13H25NO4/c1-3-18-10-8-14-7-4-5-13(11-14,12(15)16)6-9-17-2/h3-11H2,1-2H3,(H,15,16)
• InChIKey: QBZUSASYWTWYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxyethyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2-ethoxyethyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7343593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7997677
• LogD (pH = 7.4): -1.7958387
• Log P: -1.7946651
• Molar Refractivity: 69.79 cm^3
• Polarizability: 27.397999 Å^3
• Polar Surface Area: 59.0 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: 0.8
• LOG S: -3.85
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8