[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol

C26H31N3O3 — CID 122184702

IUPAC[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C26H31N3O3/c30-20-22-14-16-29(17-15-22)19-21-8-11-24(12-9-21)31-18-4-5-23-10-13-26(28-27-23)32-25-6-2-1-3-7-25/h1-3,6-13,22,30H,4-5,14-20H2
InChIKeyDARAALXZQWSOKR-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.48
Rot. Bonds10

About [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol

[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 122184702) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol
PubChem CID122184702
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C26H31N3O3/c30-20-22-14-16-29(17-15-22)19-21-8-11-24(12-9-21)31-18-4-5-23-10-13-26(28-27-23)32-25-6-2-1-3-7-25/h1-3,6-13,22,30H,4-5,14-20H2
InChIKeyDARAALXZQWSOKR-UHFFFAOYSA-N
XLogP4.48
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol (CID 122184702) is [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol is OCC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1.
What is the InChIKey of [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is DARAALXZQWSOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-20-22-14-16-29(17-15-22)19-21-8-11-24(12-9-21)31-18-4-5-23-10-13-26(28-27-23)32-25-6-2-1-3-7-25/h1-3,6-13,22,30H,4-5,14-20H2.
What are the key properties of [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol?
[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 433.55 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 122184702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).