![CAS 1252450-11-5 [1-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-piperidin-4-ylMethyl]-carbaMic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1252450-11-5.gif)
CAS RN: 1252450-11-5
[1-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-piperidin-4-ylMethyl]-carbaMic acid tert-butyl ester
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260625 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1252450-11-5
- Purity/Analytical Methods: >99.0%
1252450-11-5 / tert-butyl N-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]carbamate
Basic Information
CAS
1252450-11-5
Multi CAS
No
Molecular Formula
C20H28N2O5
Molecular Weight
376.400000
Exact Mass
376.199822
SMILES
CC(C)(C)OC(=O)NCC1CCN(CC1)C(=O)C2COC3=CC=CC=C3O2
InChI
InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)21-12-14-8-10-22(11-9-14)18(23)17-13-25-15-6-4-5-7-16(15)26-17/h4-7,14,17H,8-13H2,1-3H3,(H,21,24)
InChIKey
SPCMAPIKMJWXEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.89
TPSA
77.1
LogP / Solubility
WLOGP
2.59
MLOGP
2.3
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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)
-3.18
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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