3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid

C19H20N2O3 — CID 110112133

IUPAC3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid
SMILESCC(=O)N1CCCC(c2ccc(-c3cccc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C19H20N2O3/c1-13(22)21-9-3-6-17(12-21)18-8-7-16(11-20-18)14-4-2-5-15(10-14)19(23)24/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,23,24)
InChIKeySKUUYPBRNQRAKG-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.17
Rot. Bonds3

About 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid

3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid (PubChem CID 110112133) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid
PubChem CID110112133
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid
SMILESCC(=O)N1CCCC(c2ccc(-c3cccc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C19H20N2O3/c1-13(22)21-9-3-6-17(12-21)18-8-7-16(11-20-18)14-4-2-5-15(10-14)19(23)24/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,23,24)
InChIKeySKUUYPBRNQRAKG-UHFFFAOYSA-N
XLogP3.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-[5-(4-chlorophenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95825184
1-[(3R)-3-[5-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95846969
1-[(3R)-3-[5-(2-methylphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95825074
3-[6-[1-(pyridine-2-carbonyl)piperidin-3-yl]-3-pyridinyl]benzamide
CID 110263833
1-[3-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110090089
3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid
CID 124965145
1-[(3S)-3-[5-(5-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 124959024
6-[(3S)-1-acetylpiperidin-3-yl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 95825978
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120354
3-[6-[(2R)-1-methylpyrrolidin-2-yl]-3-pyridinyl]benzamide
CID 95813262
pyridin-3-yl-[3-(5-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methanone
CID 110268573
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid (CID 110112133) is 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid is CC(=O)N1CCCC(c2ccc(-c3cccc(C(=O)O)c3)cn2)C1.
What is the InChIKey of 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid?
The InChIKey is SKUUYPBRNQRAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13(22)21-9-3-6-17(12-21)18-8-7-16(11-20-18)14-4-2-5-15(10-14)19(23)24/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,23,24).
What are the key properties of 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid?
3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 110112133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).