propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate

C28H32N2O3 — CID 89474796

IUPACpropyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1ncccc1CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O3/c1-2-20-32-28(31)26-24(14-9-17-29-26)21-30-18-15-25(16-19-30)33-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-14,17,25,27H,2,15-16,18-21H2,1H3
InChIKeyPKPFCZQBDGBTJF-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.42
Rot. Bonds9

About propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate

propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate (PubChem CID 89474796) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate
PubChem CID89474796
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Namepropyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1ncccc1CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O3/c1-2-20-32-28(31)26-24(14-9-17-29-26)21-30-18-15-25(16-19-30)33-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-14,17,25,27H,2,15-16,18-21H2,1H3
InChIKeyPKPFCZQBDGBTJF-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 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate (CID 89474796) is propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate is CCCOC(=O)c1ncccc1CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate?
The InChIKey is PKPFCZQBDGBTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-2-20-32-28(31)26-24(14-9-17-29-26)21-30-18-15-25(16-19-30)33-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-14,17,25,27H,2,15-16,18-21H2,1H3.
What are the key properties of propyl 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate?
propyl 3-[(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 3-[(4-benzhydryloxypiperidin-1-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 89474796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).