4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid

C19H21N3O3 — CID 119068614

IUPAC4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)CCc3cnccn3)C2)cc1
InChIInChI=1S/C19H21N3O3/c23-18(8-7-17-12-20-9-10-21-17)22-11-1-2-16(13-22)14-3-5-15(6-4-14)19(24)25/h3-6,9-10,12,16H,1-2,7-8,11,13H2,(H,24,25)
InChIKeyGOPDHSCMNMVCRI-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.51
Rot. Bonds5

About 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid

4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid (PubChem CID 119068614) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid
PubChem CID119068614
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)CCc3cnccn3)C2)cc1
InChIInChI=1S/C19H21N3O3/c23-18(8-7-17-12-20-9-10-21-17)22-11-1-2-16(13-22)14-3-5-15(6-4-14)19(24)25/h3-6,9-10,12,16H,1-2,7-8,11,13H2,(H,24,25)
InChIKeyGOPDHSCMNMVCRI-UHFFFAOYSA-N
XLogP2.51
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 45241198
4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
CID 97193946
4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid
CID 72850979
1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25279991
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460368
4-[(3R)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97189611
4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
CID 72876996
1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 25288026
4-[(3R)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]benzoic acid
CID 97209889
4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97210569
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 72909963
N-[(3-methoxyphenyl)methyl]-3-[(3R)-1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]propanamide
CID 42566889

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid (CID 119068614) is 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCCN(C(=O)CCc3cnccn3)C2)cc1.
What is the InChIKey of 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid?
The InChIKey is GOPDHSCMNMVCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(8-7-17-12-20-9-10-21-17)22-11-1-2-16(13-22)14-3-5-15(6-4-14)19(24)25/h3-6,9-10,12,16H,1-2,7-8,11,13H2,(H,24,25).
What are the key properties of 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid?
4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 119068614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).