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CAS 170211-02-6 (3S,5S)-3,5-Dimethyl-1-(phenylmethyl)-2-piperazinone molecular structure lightbox
CAS RN: 170211-02-6

(3S,5S)-3,5-Dimethyl-1-(phenylmethyl)-2-piperazinone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS170211-02-6
  • Purity/Analytical Methods: >99.0%
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170211-02-6 / (3S,5S)-1-benzyl-3,5-dimethylpiperazin-2-one

Standard CAS: 170211-02-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170211-02-6
Multi CAS
No
Molecular Formula
C13H18N2O
Molecular Weight
218.290000
Exact Mass
218.141913
SMILES
C[C@H]1CN(C(=O)[C@@H](N1)C)CC2=CC=CC=C2
InChI
InChI=1S/C13H18N2O/c1-10-8-15(13(16)11(2)14-10)9-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKey
GYDZGFZXQCOKRU-QWRGUYRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.92
TPSA
32.34

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.4
Consensus LogP
1.34
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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