[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone

C23H36N3O+ — CID 1423531

IUPAC[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1)N1CCCCC1
InChIInChI=1S/C23H35N3O/c27-23(25-13-5-2-6-14-25)21-10-7-15-26(19-21)22-11-16-24(17-12-22)18-20-8-3-1-4-9-20/h1,3-4,8-9,21-22H,2,5-7,10-19H2/p+1/t21-/m1/s1
InChIKeyQROKWTDNZKOYDG-OAQYLSRUSA-O
MW370.56 g/mol
LogP1.96
Rot. Bonds4

About [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone

[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 1423531) has the molecular formula C23H36N3O+ and a molecular weight of 370.56 g/mol. Its IUPAC name is [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
PubChem CID1423531
Molecular FormulaC23H36N3O+
Molecular Weight370.56 g/mol
Exact Mass370.29
IUPAC Name[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1)N1CCCCC1
InChIInChI=1S/C23H35N3O/c27-23(25-13-5-2-6-14-25)21-10-7-15-26(19-21)22-11-16-24(17-12-22)18-20-8-3-1-4-9-20/h1,3-4,8-9,21-22H,2,5-7,10-19H2/p+1/t21-/m1/s1
InChIKeyQROKWTDNZKOYDG-OAQYLSRUSA-O
XLogP1.96
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone (CID 1423531) is [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone is O=C([C@@H]1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1)N1CCCCC1.
What is the InChIKey of [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is QROKWTDNZKOYDG-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H35N3O/c27-23(25-13-5-2-6-14-25)21-10-7-15-26(19-21)22-11-16-24(17-12-22)18-20-8-3-1-4-9-20/h1,3-4,8-9,21-22H,2,5-7,10-19H2/p+1/t21-/m1/s1.
What are the key properties of [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone?
[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 370.56 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1423531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).