About 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine
4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine (PubChem CID 10121563) has the molecular formula C38H40N2O3S
and a molecular weight of 604.82 g/mol. Its IUPAC name is 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine.
Molecular Properties
| Compound Name | 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine |
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| PubChem CID | 10121563 |
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| Molecular Formula | C38H40N2O3S |
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| Molecular Weight | 604.82 g/mol |
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| Exact Mass | 604.28 |
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| IUPAC Name | 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine |
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| SMILES | c1ccc(COCCCOc2ccc(C3C(CSc4ccncc4)CNCC3OCc3ccc4ccccc4c3)cc2)cc1 |
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| InChI | InChI=1S/C38H40N2O3S/c1-2-7-29(8-3-1)26-41-21-6-22-42-35-15-13-32(14-16-35)38-34(28-44-36-17-19-39-20-18-36)24-40-25-37(38)43-27-30-11-12-31-9-4-5-10-33(31)23-30/h1-5,7-20,23,34,37-38,40H,6,21-22,24-28H2 |
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| InChIKey | CKFYLSMACGXFQB-UHFFFAOYSA-N |
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| XLogP | 7.90 |
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| TPSA | 52.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.82 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine?
The IUPAC name of 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine (CID 10121563) is 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine.
What is the SMILES notation for 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine?
The canonical SMILES for 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine is c1ccc(COCCCOc2ccc(C3C(CSc4ccncc4)CNCC3OCc3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine?
The InChIKey is CKFYLSMACGXFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O3S/c1-2-7-29(8-3-1)26-41-21-6-22-42-35-15-13-32(14-16-35)38-34(28-44-36-17-19-39-20-18-36)24-40-25-37(38)43-27-30-11-12-31-9-4-5-10-33(31)23-30/h1-5,7-20,23,34,37-38,40H,6,21-22,24-28H2.
What are the key properties of 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine?
4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine has a molecular weight of 604.82 g/mol, XLogP of 7.90, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine is sourced from PubChem (CID 10121563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).