CAS RN: 2453297-16-8
tert-Butyl (S)-4-benzyl-2-(2-hydroxyethyl)piperazine-1-carboxylate hydrochloride
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- Product code: starshine_CAS2453297-16-8
- Purity/Analytical Methods: >99.0%
2453297-16-8 / tert-butyl 4-benzyl-2-(2-hydroxyethyl)piperazine-1-carboxylate;hydrochloride
Basic Information
CAS
2453297-16-8
Multi CAS
No
Molecular Formula
C18H29ClN2O3
Molecular Weight
356.900000
Exact Mass
356.186671
SMILES
CC(C)(C)OC(=O)N1CCN(CC1CCO)CC2=CC=CC=C2.Cl
InChI
InChI=1S/C18H28N2O3.ClH/c1-18(2,3)23-17(22)20-11-10-19(14-16(20)9-12-21)13-15-7-5-4-6-8-15;/h4-8,16,21H,9-14H2,1-3H3;1H/t16-;/m0./s1
InChIKey
XTHYWYUKBAVIBG-NTISSMGPSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.4
TPSA
53.01
LogP / Solubility
WLOGP
2.91
MLOGP
2.58
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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
Yes
Log Kp (skin permeation)
-2.83
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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