1-(Piperidin-4-yl)-1,4-diazepan-5-one
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Basic information
- CAS
344779-09-5- Standard SMILES
O=C1CCN(C2CCNCC2)CCN1- InChIKey
SJFGTKYMEANZJW-UHFFFAOYSA-N- Molecular formula
- C10H19N3O
- Average molar mass
- 197.28 g/mol
- Monoisotopic mass
- 197.15281224
Names & identifiers
- Preferred name
- 1-(Piperidin-4-yl)-1,4-diazepan-5-one
- IUPAC
- 1-piperidin-4-yl-1,4-diazepan-5-one
- English name
- 1-(Piperidin-4-yl)-1,4-diazepan-5-one
- Molecular formula
- C10H19N3O
- Molecular weight
- 197.28
Names & synonyms
1-(Piperidin-4-yl)-1,4-diazepan-5-one344779-09-51-piperidin-4-yl-1,4-diazepan-5-oneSCHEMBL1905800SCHEMBL3558615DTXSID40627795SJFGTKYMEANZJW-UHFFFAOYSA-NAKOS012303644SB418251-piperidin-4-yl-[1,4]diazepan-5-oneDB-0690174-(5-oxo-[1,4]diazepan-1-yl)-piperidine
Show more names
Hexahydro-1-(4-piperidinyl)-5H-1,4-diazepin-5-onHexahydro-1-(4-piperidinyl)-5H-1,4-diazepin-5-one5H-1,4-Diazepin-5-one, hexahydro-1-(4-piperidinyl)-
Database identifiers
- CAS
344779-09-5- PubChem CID
- 22722014
- DTXSID
DTXSID40627795
Properties
Computed structural propertiesFilling in
- XLogP
- -0.6
- Topological polar surface area
- 44.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Boiling point
- 384.9 · 384.9±42.0 °C(Predicted)
- Density
- 1.072 · 1.072
- storage temp.
- 2 · 2-8°C
- pka
- 16.56 · 16.56±0.20(Predicted)
- form
- solid
- InChI
- 1S/C10H19N3O/c14-10-3-7-13(8-6-12-10)9-1-4-11-5-2-9/h9,11H,1-8H2,(H,12,14)
- InChIKey
- SJFGTKYMEANZJW-UHFFFAOYSA-N
- SMILES
- O=C(CC1)NCCN1C2CCNCC2
- UNSPSC Code
- 12352005 · 12352005
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Related reactions
6 records
Compound notes
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