CAS RN: 1823995-53-4
1-benzyl 3-ethyl 5-fluoropiperidine-1,3-dicarboxylate
- Product code: SSC-084081
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 | Beijing | Inquiry |
1823995-53-4 / 1-O-benzyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate
Basic Information
CAS
1823995-53-4
Multi CAS
No
Molecular Formula
C16H20FNO4
Molecular Weight
309.330000
Exact Mass
309.137636
SMILES
CCOC(=O)C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)F
InChI
InChI=1S/C16H20FNO4/c1-2-21-15(19)13-8-14(17)10-18(9-13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
InChIKey
COSJPXSPSMFHDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
77.84
TPSA
55.84
LogP / Solubility
WLOGP
2.55
MLOGP
2.25
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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