CAS RN: 126401-22-7
ETHYL 1-CBZ-PIPERIDINE-2-CARBOXYLATE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS126401-22-7
- Purity/Analytical Methods: >99.0%
126401-22-7 / 1-O-benzyl 2-O-ethyl piperidine-1,2-dicarboxylate
Basic Information
CAS
126401-22-7
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CCOC(=O)C1CCCCN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H21NO4/c1-2-20-15(18)14-10-6-7-11-17(14)16(19)21-12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChIKey
OYIRYYMFKGTFJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
77.61
TPSA
55.84
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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