1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine

C26H25N3 — CID 25066929

IUPAC1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine
SMILESc1ccc(Cc2nnc(N3CCC(c4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C26H25N3/c1-3-9-20(10-4-1)19-25-23-13-7-8-14-24(23)26(28-27-25)29-17-15-22(16-18-29)21-11-5-2-6-12-21/h1-14,22H,15-19H2
InChIKeyJJSXUPUQGOZNAD-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.60
Rot. Bonds4

About 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine

1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine (PubChem CID 25066929) has the molecular formula C26H25N3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine.

Molecular Properties

Compound Name1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine
PubChem CID25066929
Molecular FormulaC26H25N3
Molecular Weight379.51 g/mol
Exact Mass379.20
IUPAC Name1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine
SMILESc1ccc(Cc2nnc(N3CCC(c4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C26H25N3/c1-3-9-20(10-4-1)19-25-23-13-7-8-14-24(23)26(28-27-25)29-17-15-22(16-18-29)21-11-5-2-6-12-21/h1-14,22H,15-19H2
InChIKeyJJSXUPUQGOZNAD-UHFFFAOYSA-N
XLogP5.60
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine?
The IUPAC name of 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine (CID 25066929) is 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine.
What is the SMILES notation for 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine?
The canonical SMILES for 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine is c1ccc(Cc2nnc(N3CCC(c4ccccc4)CC3)c3ccccc23)cc1.
What is the InChIKey of 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine?
The InChIKey is JJSXUPUQGOZNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3/c1-3-9-20(10-4-1)19-25-23-13-7-8-14-24(23)26(28-27-25)29-17-15-22(16-18-29)21-11-5-2-6-12-21/h1-14,22H,15-19H2.
What are the key properties of 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine?
1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine has a molecular weight of 379.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine is sourced from PubChem (CID 25066929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).