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 | Shenzhen | Inquiry |
122059-35-2 / ethyl 2-(1-benzylpiperidin-2-yl)acetate
Basic Information
CAS
122059-35-2
Multi CAS
No
Molecular Formula
C16H23NO2
Molecular Weight
261.360000
Exact Mass
261.172879
SMILES
CCOC(=O)CC1CCCCN1CC2=CC=CC=C2
InChI
InChI=1S/C16H23NO2/c1-2-19-16(18)12-15-10-6-7-11-17(15)13-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3
InChIKey
TUKGCVNJUUPUEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
75.74
TPSA
29.54
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2.9
Consensus LogP
2.84
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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