4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid

C18H20N2O2 — CID 110096537

IUPAC4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CC3CCNCC3)cn2)cc1
InChIInChI=1S/C18H20N2O2/c21-18(22)16-4-2-15(3-5-16)17-6-1-14(12-20-17)11-13-7-9-19-10-8-13/h1-6,12-13,19H,7-11H2,(H,21,22)
InChIKeyFXHQRDJNSDNZHI-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.99
Rot. Bonds4

About 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid

4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid (PubChem CID 110096537) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid
PubChem CID110096537
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CC3CCNCC3)cn2)cc1
InChIInChI=1S/C18H20N2O2/c21-18(22)16-4-2-15(3-5-16)17-6-1-14(12-20-17)11-13-7-9-19-10-8-13/h1-6,12-13,19H,7-11H2,(H,21,22)
InChIKeyFXHQRDJNSDNZHI-UHFFFAOYSA-N
XLogP2.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124959685
4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124939693
4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125005600
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
CID 126844922
4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid
CID 175660612
6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 22730186
1-[(3R)-3-[[6-(4-methoxyphenyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95821000
2-[1-[4-[5-(aminomethyl)-2-pyridinyl]benzoyl]piperidin-4-yl]acetic acid
CID 19419554
2-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]acetaldehyde;hydrochloride
CID 141382248
4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 95825430
5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 110112120

Frequently Asked Questions

What is the IUPAC name of 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid (CID 110096537) is 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid is O=C(O)c1ccc(-c2ccc(CC3CCNCC3)cn2)cc1.
What is the InChIKey of 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid?
The InChIKey is FXHQRDJNSDNZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-18(22)16-4-2-15(3-5-16)17-6-1-14(12-20-17)11-13-7-9-19-10-8-13/h1-6,12-13,19H,7-11H2,(H,21,22).
What are the key properties of 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid?
4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 110096537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).