1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine

C23H35N3 — CID 11896886

IUPAC1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
SMILESc1ccc(CN2CCC(N3CCN([C@H]4C[C@H]5CC[C@@H]4C5)CC3)CC2)cc1
InChIInChI=1S/C23H35N3/c1-2-4-19(5-3-1)18-24-10-8-22(9-11-24)25-12-14-26(15-13-25)23-17-20-6-7-21(23)16-20/h1-5,20-23H,6-18H2/t20-,21+,23-/m0/s1
InChIKeyJNKXPMBILDDJDN-XJUOHMSHSA-N
MW353.55 g/mol
LogP3.46
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine

1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine (PubChem CID 11896886) has the molecular formula C23H35N3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
PubChem CID11896886
Molecular FormulaC23H35N3
Molecular Weight353.55 g/mol
Exact Mass353.28
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
SMILESc1ccc(CN2CCC(N3CCN([C@H]4C[C@H]5CC[C@@H]4C5)CC3)CC2)cc1
InChIInChI=1S/C23H35N3/c1-2-4-19(5-3-1)18-24-10-8-22(9-11-24)25-12-14-26(15-13-25)23-17-20-6-7-21(23)16-20/h1-5,20-23H,6-18H2/t20-,21+,23-/m0/s1
InChIKeyJNKXPMBILDDJDN-XJUOHMSHSA-N
XLogP3.46
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine (CID 11896886) is 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine is c1ccc(CN2CCC(N3CCN([C@H]4C[C@H]5CC[C@@H]4C5)CC3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine?
The InChIKey is JNKXPMBILDDJDN-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H35N3/c1-2-4-19(5-3-1)18-24-10-8-22(9-11-24)25-12-14-26(15-13-25)23-17-20-6-7-21(23)16-20/h1-5,20-23H,6-18H2/t20-,21+,23-/m0/s1.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine?
1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine has a molecular weight of 353.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine is sourced from PubChem (CID 11896886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).