(4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone

C16H18N3O+ — CID 7085497

IUPAC(4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone
SMILESO=C(c1ccc(N2CC[NH2+]CC2)cc1)c1cccnc1
InChIInChI=1S/C16H17N3O/c20-16(14-2-1-7-18-12-14)13-3-5-15(6-4-13)19-10-8-17-9-11-19/h1-7,12,17H,8-11H2/p+1
InChIKeyJCUBGEDLHTYPEQ-UHFFFAOYSA-O
MW268.34 g/mol
LogP0.70
Rot. Bonds3

About (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone

(4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone (PubChem CID 7085497) has the molecular formula C16H18N3O+ and a molecular weight of 268.34 g/mol. Its IUPAC name is (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone
PubChem CID7085497
Molecular FormulaC16H18N3O+
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name(4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone
SMILESO=C(c1ccc(N2CC[NH2+]CC2)cc1)c1cccnc1
InChIInChI=1S/C16H17N3O/c20-16(14-2-1-7-18-12-14)13-3-5-15(6-4-13)19-10-8-17-9-11-19/h1-7,12,17H,8-11H2/p+1
InChIKeyJCUBGEDLHTYPEQ-UHFFFAOYSA-O
XLogP0.70
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone
CID 7148698
[4-(aziridin-1-yl)phenyl]-phenylmethanone
CID 102156745
(4-fluorophenyl)-pyridin-3-ylmethanone
CID 762660
[4-(4-benzoylpiperazin-1-yl)phenyl]-pyridin-4-ylmethanone
CID 146590919
1-pyridin-4-ylpiperazin-4-ium
CID 143123002
pyridin-3-yl(quinolin-6-yl)methanone
CID 63097549
N-[(4-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide
CID 94249234
2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione
CID 130182439
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
(4-chloro-3-iodophenyl)-pyridin-3-ylmethanone
CID 134638287
4-[3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid
CID 66622606

Frequently Asked Questions

What is the IUPAC name of (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone?
The IUPAC name of (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone (CID 7085497) is (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone.
What is the SMILES notation for (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone?
The canonical SMILES for (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone is O=C(c1ccc(N2CC[NH2+]CC2)cc1)c1cccnc1.
What is the InChIKey of (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone?
The InChIKey is JCUBGEDLHTYPEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O/c20-16(14-2-1-7-18-12-14)13-3-5-15(6-4-13)19-10-8-17-9-11-19/h1-7,12,17H,8-11H2/p+1.
What are the key properties of (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone?
(4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone has a molecular weight of 268.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperazin-4-ium-1-ylphenyl)-pyridin-3-ylmethanone is sourced from PubChem (CID 7085497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).