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CAS 1353978-43-4 (2,3-Dihydro-benzo[1,4]dioxin-5-yl)-(4-MethylaMino-piperidin-1-yl)-Methanone hydrochloride molecular structure lightbox
CAS RN: 1353978-43-4

(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-(4-MethylaMino-piperidin-1-yl)-Methanone hydrochloride

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  • Product code: starshine_CAS1353978-43-4
  • Purity/Analytical Methods: >99.0%
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1353978-43-4 / 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride

Standard CAS: 1353978-43-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353978-43-4
Multi CAS
No
Molecular Formula
C15H21ClN2O3
Molecular Weight
312.790000
Exact Mass
312.124070
SMILES
CNC1CCN(CC1)C(=O)C2=C3C(=CC=C2)OCCO3.Cl
InChI
InChI=1S/C15H20N2O3.ClH/c1-16-11-5-7-17(8-6-11)15(18)12-3-2-4-13-14(12)20-10-9-19-13;/h2-4,11,16H,5-10H2,1H3;1H
InChIKey
IOOAVEPTSUPCBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.67
TPSA
50.8

LogP / Solubility

WLOGP
1.7
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-3.42

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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