AI3-37156
Basic information
- CAS
77251-50-4- Standard SMILES
CCCC(=O)N1CCC(Cc2ccccc2)CC1- InChIKey
BJHVZCJXHHPAQV-UHFFFAOYSA-N- Molecular formula
- C16H23NO
- Average molar mass
- 245.36 g/mol
- Monoisotopic mass
- 245.17796436
Names & identifiers
- Preferred name
- AI3-37156
- IUPAC
- 1-(4-benzylpiperidin-1-yl)butan-1-one
- English name
- 1-Butyryl-4-benzylpiperidine
- Molecular formula
- C16H23NO
- Molecular weight
- 245.36
Names & synonyms
77251-50-41-(1-Oxobutyl)-4-(phenylmethyl)piperidineAI3-37156Piperidine, 1-(1-oxobutyl)-4-(phenylmethyl)-DTXSID30227985RefChem:317852DTXCID80150476Piperidine, 1-(1-oxobutyl)-4-(phenylmethyl)-(9CI)1-(4-benzylpiperidin-1-yl)butan-1-one1-(1-OXOBUTYL)-4-BENZYLPIPERIDINE4-benzyl-1-butyrylpiperidineMLS001184021
Show more names
AI-3-371561-Butyryl-4-benzylpiperidine1-Butanone, 1-[4-(phenylmethyl)-1-piperidinyl]-
CHEMBL1736813HMS2831A241-[4-benzylpiperidyl]butan-1-oneSTK159055AKOS003275421NCGC00247319-01SMR000502900ST50698390
Database identifiers
- CAS
77251-50-4- PubChem CID
- 897567
- DTXSID
DTXSID30227985- ChEMBL
CHEMBL1736813- Nikkaji
- J86.663F
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 250
Experimental & physicochemical properties
Solubility>36.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 390 · 390.0±11.0 °C(Predicted)
- Density
- 1.021 · 1.021±0.06 g/cm3(Predicted)
- pka
- -0.41 · -0.41±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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