Basic information
- CAS
20954-16-9- Standard SMILES
CCCCOC(=O)c1ccc(-n2nc(OCCCN3CCCCC3)c3ccccc32)cc1- InChIKey
PIJRBHVNTJYRMN-UHFFFAOYSA-N- Molecular formula
- C26H33N3O3
- Average molar mass
- 435.6 g/mol
- Monoisotopic mass
- 435.25219192
Names & identifiers
- Preferred name
- Benzoic acid, p-(3-(3-piperidinopropoxy)-1H-indazol-1-yl)-, butyl ester
- IUPAC
- butyl 4-[3-(3-piperidin-1-ylpropoxy)indazol-1-yl]benzoate
- English name
- p-[3-(3-Piperidinopropoxy)-1H-indazol-1-yl]benzoic acid butyl ester
- Molecular formula
- C26H33N3O3
- Molecular weight
- 435.56
Names & synonyms
ITF 63520954-16-9BRN 0858803BENZOIC ACID, p-(3-(3-PIPERIDINOPROPOXY)-1H-INDAZOL-1-YL)-, BUTYL ESTERDTXSID10175137p-(3-(3-Piperidinopropoxy)-1H-indazol-1-yl)benzoic acid butyl esterp-[3-(3-Piperidinopropoxy)-1H-indazol-1-yl]benzoic acid butyl esterRefChem:327828DTXCID9097628butyl 4-{3-[3-(piperidin-1-yl)propoxy]-1H-indazol-1-yl}benzoateITF-635Benzoic acid, 4-[3-[3-(1-piperidinyl)propoxy]-1H-indazol-1-yl]-, butyl ester
Database identifiers
- CAS
20954-16-9- PubChem CID
- 30396
- DTXSID
DTXSID10175137- Nikkaji
- J83.498J
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 56.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 561
Physicochemical properties
- Boiling point
- 547 · 547.0±50.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 9.18 · 9.18±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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