4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid

C17H25N3O2 — CID 68706242

IUPAC4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C2CCCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C17H25N3O2/c21-17(22)20-11-9-19(10-12-20)16-7-4-8-18(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,21,22)
InChIKeyWJRJNLWIXOOHMO-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.95
Rot. Bonds3

About 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid

4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid (PubChem CID 68706242) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
PubChem CID68706242
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C2CCCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C17H25N3O2/c21-17(22)20-11-9-19(10-12-20)16-7-4-8-18(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,21,22)
InChIKeyWJRJNLWIXOOHMO-UHFFFAOYSA-N
XLogP1.95
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 84755578
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid
CID 105346116
[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]-(1-ethylcyclopropyl)methanone
CID 136542264
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
4-[[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]benzamide
CID 95299028
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 136542265
(3R)-1-[(4-phenylmethoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 28784062

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid (CID 68706242) is 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C2CCCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid?
The InChIKey is WJRJNLWIXOOHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c21-17(22)20-11-9-19(10-12-20)16-7-4-8-18(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,21,22).
What are the key properties of 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid?
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68706242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).