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CAS 333954-86-2 tert-Butyl 4-(4-cyanophenoxy)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 333954-86-2

tert-Butyl 4-(4-cyanophenoxy)piperidine-1-carboxylate

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  • Product code: starshine_CAS333954-86-2
  • Purity/Analytical Methods: >99.0%
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333954-86-2 / tert-butyl 4-(4-cyanophenoxy)piperidine-1-carboxylate

Standard CAS: 333954-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
333954-86-2
Multi CAS
No
Molecular Formula
C17H22N2O3
Molecular Weight
302.370000
Exact Mass
302.163043
InChI
InChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-10-8-15(9-11-19)21-14-6-4-13(12-18)5-7-14/h4-7,15H,8-11H2,1-3H3
InChIKey
ODHVBWQNZTWKCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
82.61
TPSA
62.56

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
3.1
Consensus LogP
3.13
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
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
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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