5-piperidin-1-yl-3H-azepine

C₁₁H₁₆N₂ — CID 143115626

About 5-piperidin-1-yl-3H-azepine

5-piperidin-1-yl-3H-azepine (PubChem CID 143115626) has the molecular formula C₁₁H₁₆N₂ and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-piperidin-1-yl-3H-azepine.

Molecular Properties

• Compound Name: 5-piperidin-1-yl-3H-azepine
• PubChem CID: 143115626
• Molecular Formula: C₁₁H₁₆N₂
• Molecular Weight: 176.26 g/mol
• Exact Mass: 176.13
• IUPAC Name: 5-piperidin-1-yl-3H-azepine
• SMILES: C1=CC(N2CCCCC2)=CCC=N1
• InChI: InChI=1S/C11H16N2/c1-2-9-13(10-3-1)11-5-4-7-12-8-6-11/h5-8H,1-4,9-10H2
• InChIKey: ZUZCQUJCVQVVGA-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	176.26
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-piperidin-1-yl-3H-azepine?

The IUPAC name of 5-piperidin-1-yl-3H-azepine (CID 143115626) is 5-piperidin-1-yl-3H-azepine.

What is the SMILES notation for 5-piperidin-1-yl-3H-azepine?

The canonical SMILES for 5-piperidin-1-yl-3H-azepine is C1=CC(N2CCCCC2)=CCC=N1.

What is the InChIKey of 5-piperidin-1-yl-3H-azepine?

The InChIKey is ZUZCQUJCVQVVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-9-13(10-3-1)11-5-4-7-12-8-6-11/h5-8H,1-4,9-10H2.

What are the key properties of 5-piperidin-1-yl-3H-azepine?

5-piperidin-1-yl-3H-azepine has a molecular weight of 176.26 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-piperidin-1-yl-3H-azepine is sourced from PubChem (CID 143115626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143115626 — identifiers, structure, computed properties (public domain)

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