(4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone

C27H37N5O — CID 155549689

IUPAC(4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nccc(N3CCCCC3)n2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H37N5O/c33-26(31-17-10-23(11-18-31)21-22-7-3-1-4-8-22)24-12-19-32(20-13-24)27-28-14-9-25(29-27)30-15-5-2-6-16-30/h1,3-4,7-9,14,23-24H,2,5-6,10-13,15-21H2
InChIKeyXXELGDHDGCEQJU-UHFFFAOYSA-N
MW447.63 g/mol
LogP4.16
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 155549689) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID155549689
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nccc(N3CCCCC3)n2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H37N5O/c33-26(31-17-10-23(11-18-31)21-22-7-3-1-4-8-22)24-12-19-32(20-13-24)27-28-14-9-25(29-27)30-15-5-2-6-16-30/h1,3-4,7-9,14,23-24H,2,5-6,10-13,15-21H2
InChIKeyXXELGDHDGCEQJU-UHFFFAOYSA-N
XLogP4.16
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-Phenyl-cyclohex-3-enylmethyl)-piperazin-1-yl]-pyrimidine
CID 10246306
N-{[1-(3-phenylpropanoyl)piperidin-4-yl]methyl}pyrimidin-2-amine
CID 16109399
4-[3-(2-Phenylethyl)-1-piperidinyl]-2-pyrimidinamine
CID 56902535
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 122703700
4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile
CID 134522265
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 154023591
3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 155533123
3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 122196543
((3S,4S)-3-((4-(allyl(pyrimidin-2-yl)amino)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)(cyclohexyl)methanone
CID 505875
1-Pyrimidin-2-yl-piperidine-4-carboxylic acid (4-cyclohexyl-phenyl)-amide
CID 647100
Piperidin-1-yl-[3-(4-pyrimidin-2-yl-piperazin-1-ylmethyl)-phenyl]-methanone
CID 10785072
3-Benzyl-9-(pyrimidine-2-carbonyl)-3,9-diazaspiro[5.5]undecane
CID 52945255

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone (CID 155549689) is (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2nccc(N3CCCCC3)n2)CC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is XXELGDHDGCEQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c33-26(31-17-10-23(11-18-31)21-22-7-3-1-4-8-22)24-12-19-32(20-13-24)27-28-14-9-25(29-27)30-15-5-2-6-16-30/h1,3-4,7-9,14,23-24H,2,5-6,10-13,15-21H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 447.63 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 155549689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).