CAS RN: 1391052-66-6
(3-Chlorophenyl)-4-piperidinyl-Methanone HCl
- Product code: SSC-049254
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 | Beijing | Inquiry |
1391052-66-6 / (3-chlorophenyl)-piperidin-4-ylmethanone;hydrochloride
Basic Information
CAS
1391052-66-6
Multi CAS
No
Molecular Formula
C12H15Cl2NO
Molecular Weight
260.160000
Exact Mass
259.053070
SMILES
C1CNCCC1C(=O)C2=CC(=CC=C2)Cl.Cl
InChI
InChI=1S/C12H14ClNO.ClH/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9;/h1-3,8-9,14H,4-7H2;1H
InChIKey
NOFTZHLEMWXDOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.62
TPSA
29.1
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
2.94
Consensus LogP
2.83
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-2.22
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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