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CAS 169447-85-2 (S)-tert-butyl 2,4-dibenzylpiperazine-1-carboxylate molecular structure lightbox
CAS RN: 169447-85-2

(S)-tert-butyl 2,4-dibenzylpiperazine-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS169447-85-2
  • Purity/Analytical Methods: >99.0%
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169447-85-2 / tert-butyl (2S)-2,4-dibenzylpiperazine-1-carboxylate

Standard CAS: 169447-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169447-85-2
Multi CAS
No
Molecular Formula
C23H30N2O2
Molecular Weight
366.500000
Exact Mass
366.230728
SMILES
CC(C)(C)OC(=O)N1CCN(C[C@@H]1CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C23H30N2O2/c1-23(2,3)27-22(26)25-15-14-24(17-20-12-8-5-9-13-20)18-21(25)16-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3/t21-/m0/s1
InChIKey
WEZYFYMYMKUAHY-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
108.59
TPSA
32.78

LogP / Solubility

WLOGP
4.35
MLOGP
3.85
XLogP3
4.4
Consensus LogP
4.2
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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