[4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone

C21H31N3O2 — CID 97189193

IUPAC[4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@@H]2CCCNC2)cc1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C21H31N3O2/c25-21(18-5-3-17(4-6-18)19-2-1-9-22-16-19)24-12-10-23(11-13-24)20-7-14-26-15-8-20/h3-6,19-20,22H,1-2,7-16H2/t19-/m1/s1
InChIKeyYOTLDFHAYFGFFN-LJQANCHMSA-N
MW357.50 g/mol
LogP2.09
Rot. Bonds3

About [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone

[4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone (PubChem CID 97189193) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone
PubChem CID97189193
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name[4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@@H]2CCCNC2)cc1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C21H31N3O2/c25-21(18-5-3-17(4-6-18)19-2-1-9-22-16-19)24-12-10-23(11-13-24)20-7-14-26-15-8-20/h3-6,19-20,22H,1-2,7-16H2/t19-/m1/s1
InChIKeyYOTLDFHAYFGFFN-LJQANCHMSA-N
XLogP2.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone with MolForge

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Related Compounds

(4,4-difluoropiperidin-1-yl)-(4-piperidin-3-ylphenyl)methanone;hydrochloride
CID 172654394
4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
CID 154574772
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97198449
piperidin-1-yl-(3-piperidin-3-ylphenyl)methanone;hydrochloride
CID 172654432
(4-morpholin-4-ylpiperidin-1-yl)-[6-[[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]methanone
CID 95217183
N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-[(3S)-piperidin-3-yl]benzamide
CID 97204061
1-(4-piperidin-3-ylphenyl)ethanone
CID 83404173
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-(4-piperidin-3-ylphenyl)methanone
CID 72886799
[4-[1-(oxan-4-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26314860
4-(morpholine-4-carbonyl)-N-piperidin-3-ylbenzenesulfonamide
CID 119964057
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
(4-cyclopropylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)phenyl]methanone
CID 118548900

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone?
The IUPAC name of [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone (CID 97189193) is [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone.
What is the SMILES notation for [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone?
The canonical SMILES for [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone is O=C(c1ccc([C@@H]2CCCNC2)cc1)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone?
The InChIKey is YOTLDFHAYFGFFN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-21(18-5-3-17(4-6-18)19-2-1-9-22-16-19)24-12-10-23(11-13-24)20-7-14-26-15-8-20/h3-6,19-20,22H,1-2,7-16H2/t19-/m1/s1.
What are the key properties of [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone?
[4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone has a molecular weight of 357.50 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone is sourced from PubChem (CID 97189193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).