![CAS 663622-87-5 tert-butyl 3H-spiro[isobenzofuran-1,4′-piperidine]-1′-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/663622-87-5.gif)
CAS RN: 663622-87-5
tert-butyl 3H-spiro[isobenzofuran-1,4′-piperidine]-1′-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251106 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS663622-87-5
- Purity/Analytical Methods: >99.0%
663622-87-5 / tert-butyl 4-benzoylpiperidine-1-carboxylate
Basic Information
CAS
663622-87-5
Multi CAS
Yes
Molecular Formula
C17H23NO3
Molecular Weight
289.400000
Exact Mass
289.167794
InChI
InChI=1S/C17H23NO3/c1-16(2,3)21-15(19)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-20-17/h4-7H,8-12H2,1-3H3
InChIKey
QRIVDGDICDLVQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
81.3
TPSA
46.61
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
2.9
Consensus LogP
3.18
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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