1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one

C27H38N4O2 — CID 42567654

About 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one

1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one (PubChem CID 42567654) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one
• PubChem CID: 42567654
• Molecular Formula: C27H38N4O2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.30
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one
• SMILES: Cc1ccn(CCC(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)n1
• InChI: InChI=1S/C27H38N4O2/c1-22-9-19-31(28-22)20-14-27(33)30-15-10-23(11-16-30)7-8-26(32)29-17-12-25(13-18-29)21-24-5-3-2-4-6-24/h2-6,9,19,23,25H,7-8,10-18,20-21H2,1H3
• InChIKey: ROJYEPSPHLXRIO-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 58.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one (CID 42567654) is 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one is Cc1ccn(CCC(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)n1.

What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one?

The InChIKey is ROJYEPSPHLXRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-22-9-19-31(28-22)20-14-27(33)30-15-10-23(11-16-30)7-8-26(32)29-17-12-25(13-18-29)21-24-5-3-2-4-6-24/h2-6,9,19,23,25H,7-8,10-18,20-21H2,1H3.

What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one?

1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one has a molecular weight of 450.63 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 42567654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).