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CAS 1334526-14-5 3-(1,3-Benzodioxol-5-yl)-1-(cis-3,5-dimethyl-1-piperidinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone molecular structure lightbox
CAS RN: 1334526-14-5

3-(1,3-Benzodioxol-5-yl)-1-(cis-3,5-dimethyl-1-piperidinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250929 100mg In stock Shanghai Inquiry
Batchno.20251113 10mg In stock Shanghai Inquiry
Batchno.20250420 250mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1334526-14-5
  • Purity/Analytical Methods: >99.0%
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1334526-14-5 / 3-(1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one

Standard CAS: 1334526-14-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334526-14-5
Multi CAS
No
Molecular Formula
C25H31NO6
Molecular Weight
441.500000
Exact Mass
441.215138
SMILES
C[C@@H]1C[C@@H](CN(C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O)C
InChI
InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19?
InChIKey
YEKVAIMYYCZDLI-MCPYQZEQSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
119.76
TPSA
77.46

LogP / Solubility

WLOGP
4.16
MLOGP
3.69
XLogP3
4.2
Consensus LogP
4.02
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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