CAS RN: 1221818-73-0
1-Benzyl 3,5-diMethyl piperidin-1,3,5-tricarboxylate
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-025183
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1221818-73-0 / 1-O-benzyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate
Basic Information
CAS
1221818-73-0
Multi CAS
No
Molecular Formula
C17H21NO6
Molecular Weight
335.400000
Exact Mass
335.136887
SMILES
COC(=O)C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C17H21NO6/c1-22-15(19)13-8-14(16(20)23-2)10-18(9-13)17(21)24-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKey
JRNSRTLQWPKQIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
83.83
TPSA
82.14
LogP / Solubility
WLOGP
1.61
MLOGP
1.43
XLogP3
1.5
Consensus LogP
1.51
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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