CAS RN: 1323140-59-5
(Z)-N-(1-chloro-3-oxo-3-(piperidin-1-yl)-1-o-tolylprop-1-en-2-yl)benzamide
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1323140-59-5
- Purity/Analytical Methods: >99.0%
1323140-59-5 / N-[(Z)-1-chloro-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
Basic Information
CAS
1323140-59-5
Multi CAS
No
Molecular Formula
C22H23ClN2O2
Molecular Weight
382.900000
Exact Mass
382.144806
SMILES
CC1=CC=CC=C1/C(=C(\C(=O)N2CCCCC2)/NC(=O)C3=CC=CC=C3)/Cl
InChI
InChI=1S/C22H23ClN2O2/c1-16-10-6-7-13-18(16)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)17-11-4-2-5-12-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19-
InChIKey
SIQXMIUJAVECCG-VXPUYCOJSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
108.29
TPSA
49.41
LogP / Solubility
WLOGP
4.34
MLOGP
3.85
XLogP3
4.5
Consensus LogP
4.23
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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