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CAS 1817678-56-0 (R)-tert-butyl 4-benzyl-3-(hydroxymethyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1817678-56-0

(R)-tert-butyl 4-benzyl-3-(hydroxymethyl)piperazine-1-carboxylate

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Batchno.20260504 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1817678-56-0
  • Purity/Analytical Methods: >99.0%
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1817678-56-0 / tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)piperazine-1-carboxylate

Standard CAS: 1817678-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1817678-56-0
Multi CAS
No
Molecular Formula
C17H26N2O3
Molecular Weight
306.400000
Exact Mass
306.194343
SMILES
CC(C)(C)OC(=O)N1CCN([C@H](C1)CO)CC2=CC=CC=C2
InChI
InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-10-9-18(15(12-19)13-20)11-14-7-5-4-6-8-14/h4-8,15,20H,9-13H2,1-3H3/t15-/m1/s1
InChIKey
TZEGNOJOGOONAV-OAHLLOKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.53
TPSA
53.01

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly 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)
-3.1

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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