CAS RN: 495414-81-8
1,4-Piperidinedicarboxylic acid, 4-(cyanomethyl)-, 1-(1,1-dimethylethyl) 4-ethyl ester
- Product code: SSC-155752
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
495414-81-8 / 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate
Basic Information
CAS
495414-81-8
Multi CAS
No
Molecular Formula
C15H24N2O4
Molecular Weight
296.360000
Exact Mass
296.173607
InChI
InChI=1S/C15H24N2O4/c1-5-20-12(18)15(6-9-16)7-10-17(11-8-15)13(19)21-14(2,3)4/h5-8,10-11H2,1-4H3
InChIKey
BLRYELPWMVHGPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
76.34
TPSA
79.63
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
1.3
Consensus LogP
1.99
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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