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CAS 128261-84-7 1-(3,4-DiMethoxycinnaMoyl)piperidine molecular structure lightbox
CAS RN: 128261-84-7

1-(3,4-DiMethoxycinnaMoyl)piperidine

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  • Product code: starshine_CAS128261-84-7
  • Purity/Analytical Methods: >99.0%
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128261-84-7 / (E)-3-(3,4-dimethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one

Standard CAS: 128261-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128261-84-7
Multi CAS
No
Molecular Formula
C16H21NO3
Molecular Weight
275.340000
Exact Mass
275.152144
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)N2CCCCC2)OC
InChI
InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3/b9-7+
InChIKey
RDNRIBOBEOTFJG-VQHVLOKHSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
79.01
TPSA
38.77

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly 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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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