CAS RN: 160133-33-5
2,2”-(1-BENZYLPIPERIDINE-4,4-DIYL)DIETHANOL
- Product code: SSC-068126
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 |
160133-33-5 / 2-[1-benzyl-4-(2-hydroxyethyl)piperidin-4-yl]ethanol
Basic Information
CAS
160133-33-5
Multi CAS
No
Molecular Formula
C16H25NO2
Molecular Weight
263.370000
Exact Mass
263.188529
SMILES
C1CN(CCC1(CCO)CCO)CC2=CC=CC=C2
InChI
InChI=1S/C16H25NO2/c18-12-8-16(9-13-19)6-10-17(11-7-16)14-15-4-2-1-3-5-15/h1-5,18-19H,6-14H2
InChIKey
YKUVZEGONPYNPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.79
TPSA
43.7
LogP / Solubility
WLOGP
2.03
MLOGP
1.8
XLogP3
1.7
Consensus LogP
1.84
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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