1-piperidin-4-ylhept-5-yn-3-one

C12H19NO — CID 116563317

IUPAC1-piperidin-4-ylhept-5-yn-3-one
SMILESCC#CCC(=O)CCC1CCNCC1
InChIInChI=1S/C12H19NO/c1-2-3-4-12(14)6-5-11-7-9-13-10-8-11/h11,13H,4-10H2,1H3
InChIKeyWFMQVECORWBHEU-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.75
Rot. Bonds4

About 1-piperidin-4-ylhept-5-yn-3-one

1-piperidin-4-ylhept-5-yn-3-one (PubChem CID 116563317) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-piperidin-4-ylhept-5-yn-3-one.

Molecular Properties

Compound Name1-piperidin-4-ylhept-5-yn-3-one
PubChem CID116563317
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-piperidin-4-ylhept-5-yn-3-one
SMILESCC#CCC(=O)CCC1CCNCC1
InChIInChI=1S/C12H19NO/c1-2-3-4-12(14)6-5-11-7-9-13-10-8-11/h11,13H,4-10H2,1H3
InChIKeyWFMQVECORWBHEU-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-piperidin-4-ylhept-5-yn-2-one
CID 116560051
1-amino-4-piperidin-4-ylbutan-2-one
CID 56994536
5-methyl-1-piperidin-4-ylheptan-3-one
CID 116563326
ethynyl 3-piperidin-4-ylpropanoate
CID 174561652
6-methylsulfonyl-1-piperidin-4-ylhexan-3-one
CID 116563332
acetic acid;3-piperidin-4-ylpropanoyl chloride
CID 174419355
1-(oxan-2-yl)hept-5-yn-3-one
CID 114964990
1-pyrrolidin-3-ylhexan-3-one
CID 116605913
1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one
CID 117125827
propanoyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 174378538
ethyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 23062703
N-methyl-3-piperidin-4-yl-N-propan-2-ylpropanamide
CID 62211368

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-ylhept-5-yn-3-one?
The IUPAC name of 1-piperidin-4-ylhept-5-yn-3-one (CID 116563317) is 1-piperidin-4-ylhept-5-yn-3-one.
What is the SMILES notation for 1-piperidin-4-ylhept-5-yn-3-one?
The canonical SMILES for 1-piperidin-4-ylhept-5-yn-3-one is CC#CCC(=O)CCC1CCNCC1.
What is the InChIKey of 1-piperidin-4-ylhept-5-yn-3-one?
The InChIKey is WFMQVECORWBHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-12(14)6-5-11-7-9-13-10-8-11/h11,13H,4-10H2,1H3.
What are the key properties of 1-piperidin-4-ylhept-5-yn-3-one?
1-piperidin-4-ylhept-5-yn-3-one has a molecular weight of 193.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-ylhept-5-yn-3-one is sourced from PubChem (CID 116563317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).