1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid

C22H26N4O3 — CID 67620401

IUPAC1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ccccc2C(=O)N2CCN(c3ccncc3)CC2)C1
InChIInChI=1S/C22H26N4O3/c27-21(25-14-12-24(13-15-25)18-7-9-23-10-8-18)19-5-1-2-6-20(19)26-11-3-4-17(16-26)22(28)29/h1-2,5-10,17H,3-4,11-16H2,(H,28,29)
InChIKeyITVOXHDVVUSXEO-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.35
Rot. Bonds4

About 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid

1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 67620401) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid
PubChem CID67620401
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ccccc2C(=O)N2CCN(c3ccncc3)CC2)C1
InChIInChI=1S/C22H26N4O3/c27-21(25-14-12-24(13-15-25)18-7-9-23-10-8-18)19-5-1-2-6-20(19)26-11-3-4-17(16-26)22(28)29/h1-2,5-10,17H,3-4,11-16H2,(H,28,29)
InChIKeyITVOXHDVVUSXEO-UHFFFAOYSA-N
XLogP2.35
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
(4-phenylpiperazin-1-yl)-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone
CID 23130829
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171
(2-pyrrolidin-1-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 68839610
1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530
(3R)-1-(2-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148963
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
(3R)-1-pyridin-3-ylpiperidine-3-carboxylic acid
CID 86332569
[1-(2-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3436001
(3R)-1-pyridazin-4-ylpiperidine-3-carboxylic acid
CID 124676115
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid (CID 67620401) is 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2ccccc2C(=O)N2CCN(c3ccncc3)CC2)C1.
What is the InChIKey of 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is ITVOXHDVVUSXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-21(25-14-12-24(13-15-25)18-7-9-23-10-8-18)19-5-1-2-6-20(19)26-11-3-4-17(16-26)22(28)29/h1-2,5-10,17H,3-4,11-16H2,(H,28,29).
What are the key properties of 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid?
1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 394.48 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67620401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).