4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one

C31H37NO2 — CID 11641076

IUPAC4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one
SMILESCCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H37NO2/c1-2-10-25-16-18-26(19-17-25)30(33)15-9-22-32-23-20-29(21-24-32)31(34,27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,29,34H,2,9-10,15,20-24H2,1H3
InChIKeyPBIBEWTURATALQ-UHFFFAOYSA-N
MW455.64 g/mol
LogP6.25
Rot. Bonds10

About 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one

4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one (PubChem CID 11641076) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one
PubChem CID11641076
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Name4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one
SMILESCCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H37NO2/c1-2-10-25-16-18-26(19-17-25)30(33)15-9-22-32-23-20-29(21-24-32)31(34,27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,29,34H,2,9-10,15,20-24H2,1H3
InChIKeyPBIBEWTURATALQ-UHFFFAOYSA-N
XLogP6.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one?
The IUPAC name of 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one (CID 11641076) is 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one.
What is the SMILES notation for 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one?
The canonical SMILES for 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one is CCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one?
The InChIKey is PBIBEWTURATALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO2/c1-2-10-25-16-18-26(19-17-25)30(33)15-9-22-32-23-20-29(21-24-32)31(34,27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,29,34H,2,9-10,15,20-24H2,1H3.
What are the key properties of 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one?
4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one has a molecular weight of 455.64 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propylphenyl)butan-1-one is sourced from PubChem (CID 11641076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).