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 | Hong Kong | Inquiry |
94908-95-9 / 1-(4,4-diphenylbut-3-en-2-yl)piperidine;hydrochloride
Basic Information
CAS
94908-95-9
Multi CAS
No
Molecular Formula
C21H26CLN
Molecular Weight
327.900000
Exact Mass
327.175378
InChI
InChI=1S/C21H25N.ClH/c1-18(22-15-9-4-10-16-22)17-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2-3,5-8,11-14,17-18H,4,9-10,15-16H2,1H3;1H
InChIKey
GZXIKZIWKIFKRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
102.1
TPSA
3.24
LogP / Solubility
WLOGP
5.41
MLOGP
4.78
XLogP3
5.41
Consensus LogP
5.2
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
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
No
Log Kp (skin permeation)
-0.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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