(4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone

C18H19ClN2O2 — CID 86680867

IUPAC(4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1Cl)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C18H19ClN2O2/c19-16-15(7-4-10-20-16)17(22)21-11-8-18(23,9-12-21)13-14-5-2-1-3-6-14/h1-7,10,23H,8-9,11-13H2
InChIKeyWYQXWNJHFYQGJY-UHFFFAOYSA-N
MW330.81 g/mol
LogP2.94
Rot. Bonds3

About (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone

(4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone (PubChem CID 86680867) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.81 g/mol. Its IUPAC name is (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone
PubChem CID86680867
Molecular FormulaC18H19ClN2O2
Molecular Weight330.81 g/mol
Exact Mass330.11
IUPAC Name(4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1Cl)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C18H19ClN2O2/c19-16-15(7-4-10-20-16)17(22)21-11-8-18(23,9-12-21)13-14-5-2-1-3-6-14/h1-7,10,23H,8-9,11-13H2
InChIKeyWYQXWNJHFYQGJY-UHFFFAOYSA-N
XLogP2.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone?
The IUPAC name of (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone (CID 86680867) is (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone.
What is the SMILES notation for (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone?
The canonical SMILES for (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone is O=C(c1cccnc1Cl)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone?
The InChIKey is WYQXWNJHFYQGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c19-16-15(7-4-10-20-16)17(22)21-11-8-18(23,9-12-21)13-14-5-2-1-3-6-14/h1-7,10,23H,8-9,11-13H2.
What are the key properties of (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone?
(4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone has a molecular weight of 330.81 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-4-hydroxypiperidin-1-yl)-(2-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 86680867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).