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CAS 116269-53-5 1,4′-Bipiperidine, 1′-(phenylmethyl)- molecular structure lightbox
CAS RN: 116269-53-5

1,4′-Bipiperidine, 1′-(phenylmethyl)-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250615 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS116269-53-5
  • Purity/Analytical Methods: >99.0%
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116269-53-5 / 1-benzyl-4-piperidin-1-ylpiperidine

1,4'-Bipiperidine, 1'-(phenylmethyl)- | 1'-benzyl-1,4'-bipiperidine | 1-benzyl-4-piperidin-1-ylpiperidine

Standard CAS: 116269-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116269-53-5
Multi CAS
No
Molecular Formula
C17H26N2
Molecular Weight
258.400000
Exact Mass
258.209599
SMILES
C1CCN(CC1)C2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C17H26N2/c1-3-7-16(8-4-1)15-18-13-9-17(10-14-18)19-11-5-2-6-12-19/h1,3-4,7-8,17H,2,5-6,9-15H2
InChIKey
NTYOWZTVTNNSJW-UHFFFAOYSA-N
Synonyms
1,4'-Bipiperidine, 1'-(phenylmethyl)- 1'-benzyl-1,4'-bipiperidine 1-benzyl-4-piperidin-1-ylpiperidine Oprea1_172921 Oprea1_521402

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
80.17
TPSA
6.48

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
3.2
Consensus LogP
3.04
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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