aMino]-2-oxo-1-(2-phenyl-1H-benziMidazol-1-yl)ethyl]-, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1440753-63-8.gif)
CAS RN: 1440753-63-8
1-Piperidinecarboxylic acid, 4-[2-[[(1,1-diMethylethoxy)carbonyl](phenylMethyl)aMino]-2-oxo-1-(2-phenyl-1H-benziMidazol-1-yl)ethyl]-, 1,1-diMethylethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260621 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1440753-63-8
- Purity/Analytical Methods: >99.0%
1440753-63-8 / tert-butyl 4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
Basic Information
CAS
1440753-63-8
Multi CAS
No
Molecular Formula
C37H44N4O5
Molecular Weight
624.800000
Exact Mass
624.331171
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(C(=O)N(CC2=CC=CC=C2)C(=O)OC(C)(C)C)N3C4=CC=CC=C4N=C3C5=CC=CC=C5
InChI
InChI=1S/C37H44N4O5/c1-36(2,3)45-34(43)39-23-21-27(22-24-39)31(33(42)40(35(44)46-37(4,5)6)25-26-15-9-7-10-16-26)41-30-20-14-13-19-29(30)38-32(41)28-17-11-8-12-18-28/h7-20,27,31H,21-25H2,1-6H3
InChIKey
LKHZAVZTSCFUTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
21
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
177.96
TPSA
93.97
LogP / Solubility
WLOGP
7.86
MLOGP
6.96
XLogP3
7.1
Consensus LogP
7.31
Log S (ESOL)
-8.6
Class (ESOL)
Insoluble
Log S (Ali)
-10.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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