![CAS 1060376-43-3 4-Piperidinecarboxylic acid, 1-[[4-(4-hydroxy-1-butyn-1-yl)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1060376-43-3.gif)
CAS RN: 1060376-43-3
4-Piperidinecarboxylic acid, 1-[[4-(4-hydroxy-1-butyn-1-yl)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-, ethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260220 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1060376-43-3
- Purity/Analytical Methods: >99.0%
1060376-43-3 / ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
Soporidine | ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate | 1-[4-(4-Hydroxy-but-1-ynyl)-benzyl]-4-(3-trifluoromethyl-benzyl)-piperidine-4-carboxylic acid ethyl ester
Basic Information
CAS
1060376-43-3
Multi CAS
Yes
Molecular Formula
C27H30F3NO3
Molecular Weight
473.500000
Exact Mass
473.217778
SMILES
CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)C#CCCO)CC3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C27H30F3NO3/c1-2-34-25(33)26(19-23-7-5-8-24(18-23)27(28,29)30)13-15-31(16-14-26)20-22-11-9-21(10-12-22)6-3-4-17-32/h5,7-12,18,32H,2,4,13-17,19-20H2,1H3
InChIKey
WRWVESJPUWDXBS-UHFFFAOYSA-N
Synonyms
Soporidine
ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
1-[4-(4-Hydroxy-but-1-ynyl)-benzyl]-4-(3-trifluoromethyl-benzyl)-piperidine-4-carboxylic acid ethyl ester
ethyl 1-(4-(4-hydroxybut-1-yn-1-yl)benzyl)-4-(3-(trifluoromethyl)benzyl)piperidine-4-carboxylate
ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
123.75
TPSA
49.77
LogP / Solubility
WLOGP
4.83
MLOGP
4.28
XLogP3
5.1
Consensus LogP
4.74
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
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)
-2.18
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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