![CAS 1774898-61-1 (4-Aminopiperidin-1-yl)[2-(trifluoromethyl)phenyl]methanone hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1774898-61-1.gif)
CAS RN: 1774898-61-1
(4-Aminopiperidin-1-yl)[2-(trifluoromethyl)phenyl]methanone hydrochloride
- Product code: SSC-077599
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1774898-61-1 / (4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
Basic Information
CAS
1774898-61-1
Multi CAS
No
Molecular Formula
C13H16ClF3N2O
Molecular Weight
308.730000
Exact Mass
308.090325
SMILES
C1CN(CCC1N)C(=O)C2=CC=CC=C2C(F)(F)F.Cl
InChI
InChI=1S/C13H15F3N2O.ClH/c14-13(15,16)11-4-2-1-3-10(11)12(19)18-7-5-9(17)6-8-18;/h1-4,9H,5-8,17H2;1H
InChIKey
ZLEHKRLHFFRNLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.8
TPSA
46.33
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.69
Consensus LogP
2.59
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.02
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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