CAS RN: 1815591-68-4
tert-butyl 4-cyano-4-((4-nitrophenyl)amino)piperidine-1-carboxylate(WX180099)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260326 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1815591-68-4
- Purity/Analytical Methods: >99.0%
1815591-68-4 / tert-butyl 4-cyano-4-(4-nitroanilino)piperidine-1-carboxylate
Basic Information
CAS
1815591-68-4
Multi CAS
No
Molecular Formula
C17H22N4O4
Molecular Weight
346.400000
Exact Mass
346.164105
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C#N)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H22N4O4/c1-16(2,3)25-15(22)20-10-8-17(12-18,9-11-20)19-13-4-6-14(7-5-13)21(23)24/h4-7,19H,8-11H2,1-3H3
InChIKey
HSIIXVXTSGPOEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
92.1
TPSA
108.5
LogP / Solubility
WLOGP
3.3
MLOGP
2.92
XLogP3
2.8
Consensus LogP
3.01
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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