About 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one
1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one (PubChem CID 160861580) has the molecular formula C44H55ClN2O
and a molecular weight of 663.39 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one.
Molecular Properties
| Compound Name | 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one |
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| PubChem CID | 160861580 |
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| Molecular Formula | C44H55ClN2O |
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| Molecular Weight | 663.39 g/mol |
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| Exact Mass | 662.40 |
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| IUPAC Name | 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one |
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| SMILES | Clc1ccc(CCCCCN2CCC(c3ccccc3)CC2)cc1.O=C(CCCCN1CCC(c2ccccc2)CC1)c1ccccc1 |
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| InChI | InChI=1S/C22H28ClN.C22H27NO/c23-22-12-10-19(11-13-22)7-3-2-6-16-24-17-14-21(15-18-24)20-8-4-1-5-9-20;24-22(21-11-5-2-6-12-21)13-7-8-16-23-17-14-20(15-18-23)19-9-3-1-4-10-19/h1,4-5,8-13,21H,2-3,6-7,14-18H2;1-6,9-12,20H,7-8,13-18H2 |
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| InChIKey | SKOFUOSLXFLITM-UHFFFAOYSA-N |
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| XLogP | 10.85 |
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| TPSA | 23.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.39 |
| LogP ≤ 5 | 10.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one?
The IUPAC name of 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one (CID 160861580) is 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one is Clc1ccc(CCCCCN2CCC(c3ccccc3)CC2)cc1.O=C(CCCCN1CCC(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one?
The InChIKey is SKOFUOSLXFLITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN.C22H27NO/c23-22-12-10-19(11-13-22)7-3-2-6-16-24-17-14-21(15-18-24)20-8-4-1-5-9-20;24-22(21-11-5-2-6-12-21)13-7-8-16-23-17-14-20(15-18-23)19-9-3-1-4-10-19/h1,4-5,8-13,21H,2-3,6-7,14-18H2;1-6,9-12,20H,7-8,13-18H2.
What are the key properties of 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one?
1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one has a molecular weight of 663.39 g/mol, XLogP of 10.85, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 160861580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).