4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one

C13H18ClN3O2 — CID 90558979

IUPAC4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one
SMILESO=C(CCCCl)N1CCC(Oc2cnccn2)CC1
InChIInChI=1S/C13H18ClN3O2/c14-5-1-2-13(18)17-8-3-11(4-9-17)19-12-10-15-6-7-16-12/h6-7,10-11H,1-5,8-9H2
InChIKeyZJACLWDHHOEVGB-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.87
Rot. Bonds5

About 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one

4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one (PubChem CID 90558979) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one
PubChem CID90558979
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one
SMILESO=C(CCCCl)N1CCC(Oc2cnccn2)CC1
InChIInChI=1S/C13H18ClN3O2/c14-5-1-2-13(18)17-8-3-11(4-9-17)19-12-10-15-6-7-16-12/h6-7,10-11H,1-5,8-9H2
InChIKeyZJACLWDHHOEVGB-UHFFFAOYSA-N
XLogP1.87
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one
CID 90558978
2-(4-fluorophenyl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)ethanone
CID 90559036
2-ethyl-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one
CID 90558966
3-pyrazin-2-yloxypyrrolidine-1-carboxylic acid
CID 134496966
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
N-[1-(4-chlorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 108562614
4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one
CID 90637772
(4-pyrazin-2-yloxypiperidin-1-yl)-pyridin-2-ylmethanone
CID 71799257
(4-pyrazin-2-yloxypiperidin-1-yl)-(1,3-thiazol-5-yl)methanone
CID 95811378
4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one
CID 90638218
1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 100753789
3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one
CID 100753672

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one (CID 90558979) is 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one is O=C(CCCCl)N1CCC(Oc2cnccn2)CC1.
What is the InChIKey of 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one?
The InChIKey is ZJACLWDHHOEVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c14-5-1-2-13(18)17-8-3-11(4-9-17)19-12-10-15-6-7-16-12/h6-7,10-11H,1-5,8-9H2.
What are the key properties of 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one?
4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one has a molecular weight of 283.76 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)butan-1-one is sourced from PubChem (CID 90558979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).