![CAS 1353962-87-4 4-[(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-Methyl-aMino]-piperidine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02580807(1).gif)
CAS RN: 1353962-87-4
4-[(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-Methyl-aMino]-piperidine-1-carboxylic acid tert-butyl ester
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1353962-87-4
- Purity/Analytical Methods: >99.0%
1353962-87-4 / tert-butyl 4-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(methyl)amino]piperidine-1-carboxylate
Basic Information
CAS
1353962-87-4
Multi CAS
No
Molecular Formula
C20H28N2O5
Molecular Weight
376.400000
Exact Mass
376.199822
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N(C)C(=O)C2COC3=CC=CC=C3O2
InChI
InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-11-9-14(10-12-22)21(4)18(23)17-13-25-15-7-5-6-8-16(15)26-17/h5-8,14,17H,9-13H2,1-4H3
InChIKey
MTJKXHFFYXTVPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
99.95
TPSA
68.31
LogP / Solubility
WLOGP
2.68
MLOGP
2.38
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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
Yes
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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