5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid

C17H19N3O3 — CID 122053856

IUPAC5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid
SMILESCc1ccc(OC2CCN(c3cnc(C(=O)O)cn3)CC2)cc1
InChIInChI=1S/C17H19N3O3/c1-12-2-4-13(5-3-12)23-14-6-8-20(9-7-14)16-11-18-15(10-19-16)17(21)22/h2-5,10-11,14H,6-9H2,1H3,(H,21,22)
InChIKeyDMLNBKQHQRKFCX-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.53
Rot. Bonds4

About 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid

5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 122053856) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid
PubChem CID122053856
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid
SMILESCc1ccc(OC2CCN(c3cnc(C(=O)O)cn3)CC2)cc1
InChIInChI=1S/C17H19N3O3/c1-12-2-4-13(5-3-12)23-14-6-8-20(9-7-14)16-11-18-15(10-19-16)17(21)22/h2-5,10-11,14H,6-9H2,1H3,(H,21,22)
InChIKeyDMLNBKQHQRKFCX-UHFFFAOYSA-N
XLogP2.53
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-phenoxypiperidin-1-yl)pyrazine-2-carboxylic acid
CID 122053440
5-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122050962
5-(azetidin-1-yl)pyrazine-2-carboxylic acid
CID 117102504
5-methylpyrazine-2-carboxylic acid;1,4-xylene
CID 174881923
5-(4-methylpiperazin-1-yl)pyrazine-2-carboxylic acid;dihydrochloride
CID 170916735
5-[4-(1H-pyrazol-4-yl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122053457
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
5-[4-(4-ethoxycarbonylpyrazol-1-yl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122057831
5-[4-(3-methoxycarbonylpyrazol-1-yl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 166401696
2,2-dimethyl-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 90245405
(5-ethanimidoyl-2-pyridinyl)-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 123261911
phenyl 4-(4-methylphenoxy)piperidine-1-carboxylate
CID 110397090

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid (CID 122053856) is 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid is Cc1ccc(OC2CCN(c3cnc(C(=O)O)cn3)CC2)cc1.
What is the InChIKey of 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is DMLNBKQHQRKFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-2-4-13(5-3-12)23-14-6-8-20(9-7-14)16-11-18-15(10-19-16)17(21)22/h2-5,10-11,14H,6-9H2,1H3,(H,21,22).
What are the key properties of 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid?
5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122053856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).