CAS RN: 2230200-28-7
tert-butyl 4-(6-((4-cyano-2-fluorobenzyl)oxy)pyridin-2-yl)piperidine-1-carboxylate
- Product code: SSC-108591
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2230200-28-7 / tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
Basic Information
CAS
2230200-28-7
Multi CAS
No
Molecular Formula
C23H26FN3O3
Molecular Weight
411.500000
Exact Mass
411.195820
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC(=CC=C2)OCC3=C(C=C(C=C3)C#N)F
InChI
InChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)27-11-9-17(10-12-27)20-5-4-6-21(26-20)29-15-18-8-7-16(14-25)13-19(18)24/h4-8,13,17H,9-12,15H2,1-3H3
InChIKey
KZSAHPSOMKFNPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
109.47
TPSA
75.45
LogP / Solubility
WLOGP
4.79
MLOGP
4.24
XLogP3
3.9
Consensus LogP
4.31
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.83
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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