CAS RN: 1313365-97-7
4-((1r,4r)-4-(((4-iodophenyl)(methyl)amino)methyl)cyclohexyl)-1-methylpiperazin-2-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251019 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1313365-97-7
- Purity/Analytical Methods: >99.0%
1313365-97-7 / 4-[4-[(4-iodo-N-methylanilino)methyl]cyclohexyl]-1-methylpiperazin-2-one
Basic Information
CAS
1313365-97-7
Multi CAS
No
Molecular Formula
C19H28IN3O
Molecular Weight
441.300000
Exact Mass
441.127710
SMILES
CN1CCN(CC1=O)C2CCC(CC2)CN(C)C3=CC=C(C=C3)I
InChI
InChI=1S/C19H28IN3O/c1-21-11-12-23(14-19(21)24)18-7-3-15(4-8-18)13-22(2)17-9-5-16(20)6-10-17/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3
InChIKey
VKAOVLMXGYCWIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
107.39
TPSA
26.79
LogP / Solubility
WLOGP
3.06
MLOGP
2.72
XLogP3
3.6
Consensus LogP
3.13
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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
Yes
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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