CAS RN: 128102-16-9
(R)-2-METHYL-PIPERAZINE-1,4-DICARBOXYLIC ACID 4-BENZYL ESTER 1-TERT-BUTYL ESTER
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS128102-16-9
- Purity/Analytical Methods: >99.0%
128102-16-9 / 4-O-benzyl 1-O-tert-butyl (2R)-2-methylpiperazine-1,4-dicarboxylate
Basic Information
CAS
128102-16-9
Multi CAS
No
Molecular Formula
C18H26N2O4
Molecular Weight
334.400000
Exact Mass
334.189257
SMILES
C[C@@H]1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H26N2O4/c1-14-12-19(10-11-20(14)17(22)24-18(2,3)4)16(21)23-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/t14-/m1/s1
InChIKey
KEFLVDKHKWYORF-CQSZACIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
90.6
TPSA
59.08
LogP / Solubility
WLOGP
3.26
MLOGP
2.89
XLogP3
2.7
Consensus LogP
2.95
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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