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CAS 1353962-52-3 2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid piperidin-4-ylaMide hydrochloride molecular structure lightbox
CAS RN: 1353962-52-3

2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid piperidin-4-ylaMide hydrochloride

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  • Product code: starshine_CAS1353962-52-3
  • Purity/Analytical Methods: >99.0%
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1353962-52-3 / N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

Standard CAS: 1353962-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353962-52-3
Multi CAS
No
Molecular Formula
C14H19ClN2O3
Molecular Weight
298.760000
Exact Mass
298.108420
SMILES
C1CNCCC1NC(=O)C2COC3=CC=CC=C3O2.Cl
InChI
InChI=1S/C14H18N2O3.ClH/c17-14(16-10-5-7-15-8-6-10)13-9-18-11-3-1-2-4-12(11)19-13;/h1-4,10,13,15H,5-9H2,(H,16,17);1H
InChIKey
SULDQKTVEGWQKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.64
TPSA
59.59

LogP / Solubility

WLOGP
1.12
MLOGP
0.99
XLogP3
1.12
Consensus LogP
1.08
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-3.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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