azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone

C25H39N3O — CID 45192001

IUPACazocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(C2CCN(Cc3ccccc3)CC2)C1)N1CCCCCCC1
InChIInChI=1S/C25H39N3O/c29-25(27-15-7-2-1-3-8-16-27)23-12-9-17-28(21-23)24-13-18-26(19-14-24)20-22-10-5-4-6-11-22/h4-6,10-11,23-24H,1-3,7-9,12-21H2
InChIKeyWCBJMZIHKIGWPX-UHFFFAOYSA-N
MW397.61 g/mol
LogP4.16
Rot. Bonds4

About azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone

azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone (PubChem CID 45192001) has the molecular formula C25H39N3O and a molecular weight of 397.61 g/mol. Its IUPAC name is azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
PubChem CID45192001
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC Nameazocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(C2CCN(Cc3ccccc3)CC2)C1)N1CCCCCCC1
InChIInChI=1S/C25H39N3O/c29-25(27-15-7-2-1-3-8-16-27)23-12-9-17-28(21-23)24-13-18-26(19-14-24)20-22-10-5-4-6-11-22/h4-6,10-11,23-24H,1-3,7-9,12-21H2
InChIKeyWCBJMZIHKIGWPX-UHFFFAOYSA-N
XLogP4.16
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
CID 90483690
[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 56752149
[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-(1,4-oxazepan-4-yl)methanone
CID 56861468
azonan-1-yl-[(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96579465
azocan-1-yl-[1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70776604
methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 4657219
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645
azocan-1-yl-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96573815
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 95402096
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone (CID 45192001) is azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone is O=C(C1CCCN(C2CCN(Cc3ccccc3)CC2)C1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is WCBJMZIHKIGWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O/c29-25(27-15-7-2-1-3-8-16-27)23-12-9-17-28(21-23)24-13-18-26(19-14-24)20-22-10-5-4-6-11-22/h4-6,10-11,23-24H,1-3,7-9,12-21H2.
What are the key properties of azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone?
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone has a molecular weight of 397.61 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 45192001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).