1-[(3,4-Dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
Basic information
- CAS
856437-79-1- Standard SMILES
COc1ccc(C[NH+]2CCC(C(=O)[O-])CC2)cc1OC- InChIKey
YOHPYUYEGMZQBE-UHFFFAOYSA-N- Molecular formula
- C15H21NO4
- Average molar mass
- 279.33 g/mol
- Monoisotopic mass
- 279.14705815
Names & identifiers
- Preferred name
- 1-[(3,4-Dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
- IUPAC
- 1-[(3,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
- English name
- 1-(3,4-Dimethoxy-benzyl)-piperidine-4-carboxylic acid
- Molecular formula
- C15H21NO4
- Molecular weight
- 279.33
Names & synonyms
1-(3,4-Dimethoxy-benzyl)-piperidine-4-carboxylic acid4-Piperidinecarboxylic acid, 1-[(3,4-dimethoxyphenyl)methyl]-
Database identifiers
- CAS
856437-79-1- PubChem CID
- 6969840
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 63 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Boiling point
- 420.8 · 420.8±45.0 °C(Predicted)
- Density
- 1.183 · 1.183±0.06 g/cm3(Predicted)
- pka
- 4.01 · 4.01±0.20(Predicted)
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Compound notes
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