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CAS 333954-85-1 1-Piperidinecarboxylic acid, 4-(4-fluorophenoxy)-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 333954-85-1

1-Piperidinecarboxylic acid, 4-(4-fluorophenoxy)-, 1,1-diMethylethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251013 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS333954-85-1
  • Purity/Analytical Methods: >99.0%
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333954-85-1 / tert-butyl 4-(4-fluorophenoxy)piperidine-1-carboxylate

Standard CAS: 333954-85-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
333954-85-1
Multi CAS
No
Molecular Formula
C16FH22NO3
Molecular Weight
295.350000
Exact Mass
295.158372
InChI
InChI=1S/C16H22FNO3/c1-16(2,3)21-15(19)18-10-8-14(9-11-18)20-13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKey
LBSVJZNADORQET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
77.86
TPSA
38.77

LogP / Solubility

WLOGP
3.6
MLOGP
3.18
XLogP3
3.4
Consensus LogP
3.39
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

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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