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CAS 179234-89-0 3-(1-benzylpiperidin-4-yl)-1H-indole molecular structure lightbox
CAS RN: 179234-89-0

3-(1-benzylpiperidin-4-yl)-1H-indole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250108 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS179234-89-0
  • Purity/Analytical Methods: >99.0%
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179234-89-0 / 3-(1-benzylpiperidin-4-yl)-1H-indole

Standard CAS: 179234-89-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179234-89-0
Multi CAS
No
Molecular Formula
C20H22N2
Molecular Weight
290.400000
Exact Mass
290.178299
SMILES
C1CN(CCC1C2=CNC3=CC=CC=C32)CC4=CC=CC=C4
InChI
InChI=1S/C20H22N2/c1-2-6-16(7-3-1)15-22-12-10-17(11-13-22)19-14-21-20-9-5-4-8-18(19)20/h1-9,14,17,21H,10-13,15H2
InChIKey
JXRNDNNHGLPJNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
91.99
TPSA
19.03

LogP / Solubility

WLOGP
4.55
MLOGP
4.01
XLogP3
4.1
Consensus LogP
4.22
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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