CAS RN: 333986-52-0
TERT-BUTYL 4-(4-CYANOPHENYLAMINO)PIPERIDINE-1-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251020 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS333986-52-0
- Purity/Analytical Methods: >99.0%
333986-52-0 / tert-butyl 4-(4-cyanoanilino)piperidine-1-carboxylate
Basic Information
CAS
333986-52-0
Multi CAS
No
Molecular Formula
C17H23N3O2
Molecular Weight
301.400000
Exact Mass
301.179027
InChI
InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-15(9-11-20)19-14-6-4-13(12-18)5-7-14/h4-7,15,19H,8-11H2,1-3H3
InChIKey
RMIWINONAYEREJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.61
TPSA
65.36
LogP / Solubility
WLOGP
3.37
MLOGP
2.98
XLogP3
3.1
Consensus LogP
3.15
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
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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