propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate

C28H32N2O3 — CID 86680283

IUPACpropyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1ccc(CN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C28H32N2O3/c1-2-19-32-28(31)26-14-13-22(20-29-26)21-30-17-15-25(16-18-30)33-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,20,25,27H,2,15-19,21H2,1H3
InChIKeyJVXIFCADABDHNY-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.42
Rot. Bonds9

About propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate

propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate (PubChem CID 86680283) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate
PubChem CID86680283
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Namepropyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1ccc(CN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C28H32N2O3/c1-2-19-32-28(31)26-14-13-22(20-29-26)21-30-17-15-25(16-18-30)33-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,20,25,27H,2,15-19,21H2,1H3
InChIKeyJVXIFCADABDHNY-UHFFFAOYSA-N
XLogP5.42
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate (CID 86680283) is propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate is CCCOC(=O)c1ccc(CN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cn1.
What is the InChIKey of propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate?
The InChIKey is JVXIFCADABDHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-2-19-32-28(31)26-14-13-22(20-29-26)21-30-17-15-25(16-18-30)33-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,20,25,27H,2,15-19,21H2,1H3.
What are the key properties of propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate?
propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 86680283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).