[3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol

C24H27N3O2 — CID 45193972

IUPAC[3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol
SMILESOCC1(Cc2ccccc2)CCCN(Cc2ccc(Oc3ncccn3)cc2)C1
InChIInChI=1S/C24H27N3O2/c28-19-24(16-20-6-2-1-3-7-20)12-4-15-27(18-24)17-21-8-10-22(11-9-21)29-23-25-13-5-14-26-23/h1-3,5-11,13-14,28H,4,12,15-19H2
InChIKeyWKQMVSYIXXUOOF-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.09
Rot. Bonds7

About [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol

[3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol (PubChem CID 45193972) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol
PubChem CID45193972
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name[3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol
SMILESOCC1(Cc2ccccc2)CCCN(Cc2ccc(Oc3ncccn3)cc2)C1
InChIInChI=1S/C24H27N3O2/c28-19-24(16-20-6-2-1-3-7-20)12-4-15-27(18-24)17-21-8-10-22(11-9-21)29-23-25-13-5-14-26-23/h1-3,5-11,13-14,28H,4,12,15-19H2
InChIKeyWKQMVSYIXXUOOF-UHFFFAOYSA-N
XLogP4.09
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-benzyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]methanol
CID 45197621
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
[(3R)-3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol
CID 42291689
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
[(3R)-1-[(4-chlorophenyl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 25305426
[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol
CID 42215033
[1-[(1-benzylimidazol-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol
CID 70756981
2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 25278692
[3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol
CID 45219253
[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 25488539
[3-[(3-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 23723435
[1-[(3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 45196442

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol (CID 45193972) is [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol is OCC1(Cc2ccccc2)CCCN(Cc2ccc(Oc3ncccn3)cc2)C1.
What is the InChIKey of [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol?
The InChIKey is WKQMVSYIXXUOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c28-19-24(16-20-6-2-1-3-7-20)12-4-15-27(18-24)17-21-8-10-22(11-9-21)29-23-25-13-5-14-26-23/h1-3,5-11,13-14,28H,4,12,15-19H2.
What are the key properties of [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol?
[3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol has a molecular weight of 389.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 45193972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).