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CAS 170842-46-3 Substituted piperidines-1 molecular structure lightbox
CAS RN: 170842-46-3

Substituted piperidines-1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260207 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS170842-46-3
  • Purity/Analytical Methods: >99.0%
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170842-46-3 / 2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-[4-[2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]piperidin-1-yl]pentan-2-yl]propanamide

Standard CAS: 170842-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170842-46-3
Multi CAS
No
Molecular Formula
C29H39N7O2
Molecular Weight
517.700000
Exact Mass
517.316524
SMILES
CC(C)(C(=O)N[C@H](CCCC1=CC=CC=C1)C(=O)N2CCC(CC2)C3=CC=CC=C3CCC4=NNN=N4)N
InChI
InChI=1S/C29H39N7O2/c1-29(2,30)28(38)31-25(14-8-11-21-9-4-3-5-10-21)27(37)36-19-17-23(18-20-36)24-13-7-6-12-22(24)15-16-26-32-34-35-33-26/h3-7,9-10,12-13,23,25H,8,11,14-20,30H2,1-2H3,(H,31,38)(H,32,33,34,35)/t25-/m1/s1
InChIKey
NLJAGSJEAGPLOW-RUZDIDTESA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
17
Fraction Csp3
0.48
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
146.16
TPSA
129.89

LogP / Solubility

WLOGP
2.94
MLOGP
2.62
XLogP3
3.5
Consensus LogP
3.02
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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