CAS RN: 1417794-50-3
1-(3-Fluoro-benzyl)-2-(piperidin-3-ylMethoxy)-1H-benzoiMidazole hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251111 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417794-50-3
- Purity/Analytical Methods: >99.0%
1417794-50-3 / 1-[(3-fluorophenyl)methyl]-2-(piperidin-3-ylmethoxy)benzimidazole;hydrochloride
Basic Information
CAS
1417794-50-3
Multi CAS
No
Molecular Formula
C20H23ClFN3O
Molecular Weight
375.900000
Exact Mass
375.151368
SMILES
C1CC(CNC1)COC2=NC3=CC=CC=C3N2CC4=CC(=CC=C4)F.Cl
InChI
InChI=1S/C20H22FN3O.ClH/c21-17-7-3-5-15(11-17)13-24-19-9-2-1-8-18(19)23-20(24)25-14-16-6-4-10-22-12-16;/h1-3,5,7-9,11,16,22H,4,6,10,12-14H2;1H
InChIKey
KACMKOAVCVBQTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
103.57
TPSA
39.08
LogP / Solubility
WLOGP
4.02
MLOGP
3.56
XLogP3
4.02
Consensus LogP
3.87
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
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
Yes
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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