CAS RN: 206446-48-2
tert-butyl 4-(4-(ethoxycarbonyl)phenyl)piperidine-1-carboxylate
- Product code: SSC-097286
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
206446-48-2 / tert-butyl 4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylate
Basic Information
CAS
206446-48-2
Multi CAS
No
Molecular Formula
C19H27NO4
Molecular Weight
333.400000
Exact Mass
333.194008
SMILES
CCOC(=O)C1=CC=C(C=C1)C2CCN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H27NO4/c1-5-23-17(21)16-8-6-14(7-9-16)15-10-12-20(13-11-15)18(22)24-19(2,3)4/h6-9,15H,5,10-13H2,1-4H3
InChIKey
XCYWOXALFXOMFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
92.18
TPSA
55.84
LogP / Solubility
WLOGP
3.98
MLOGP
3.52
XLogP3
3.6
Consensus LogP
3.7
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
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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