1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium

C22H30FN3+2 — CID 6962721

IUPAC1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
SMILESFc1ccc(N2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C22H28FN3/c23-20-6-8-21(9-7-20)25-14-16-26(17-15-25)22-10-12-24(13-11-22)18-19-4-2-1-3-5-19/h1-9,22H,10-18H2/p+2
InChIKeyWDNFAICCVIDWKS-UHFFFAOYSA-P
MW355.50 g/mol
LogP0.78
Rot. Bonds4

About 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium

1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium (PubChem CID 6962721) has the molecular formula C22H30FN3+2 and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
PubChem CID6962721
Molecular FormulaC22H30FN3+2
Molecular Weight355.50 g/mol
Exact Mass355.24
IUPAC Name1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
SMILESFc1ccc(N2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C22H28FN3/c23-20-6-8-21(9-7-20)25-14-16-26(17-15-25)22-10-12-24(13-11-22)18-19-4-2-1-3-5-19/h1-9,22H,10-18H2/p+2
InChIKeyWDNFAICCVIDWKS-UHFFFAOYSA-P
XLogP0.78
TPSA12.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7403675
1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7101671
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7325686
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
CID 7329152
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
1-(4-tert-butylcyclohexyl)-4-(4-fluorophenyl)piperazin-1-ium
CID 6938604
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3526276
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium (CID 6962721) is 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium is Fc1ccc(N2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium?
The InChIKey is WDNFAICCVIDWKS-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H28FN3/c23-20-6-8-21(9-7-20)25-14-16-26(17-15-25)22-10-12-24(13-11-22)18-19-4-2-1-3-5-19/h1-9,22H,10-18H2/p+2.
What are the key properties of 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium?
1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium has a molecular weight of 355.50 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 6962721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).