CAS RN: 1150315-87-9
tert-Butyl 4-cyano-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251219 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1150315-87-9
- Purity/Analytical Methods: >99.0%
1150315-87-9 / tert-butyl 4-cyano-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylate
tert-Butyl 4-cyano-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylate | SCHEMBL2779561 | MFCD24470947
Basic Information
CAS
1150315-87-9
Multi CAS
No
Molecular Formula
C18H23FN2O2
Molecular Weight
318.400000
Exact Mass
318.174356
SMILES
CC1=CC(=C(C=C1)C2(CCN(CC2)C(=O)OC(C)(C)C)C#N)F
InChI
InChI=1S/C18H23FN2O2/c1-13-5-6-14(15(19)11-13)18(12-20)7-9-21(10-8-18)16(22)23-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKey
NGAMWHLFIWBSHL-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-cyano-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylate
SCHEMBL2779561
MFCD24470947
AKOS022188308
DS-8902
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
85.47
TPSA
53.33
LogP / Solubility
WLOGP
3.93
MLOGP
3.47
XLogP3
3.3
Consensus LogP
3.57
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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