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CAS 1363166-12-4 3-(2-propen-1-yl)-1,3-Piperidinedicarboxylic acid 1-(phenylmethyl) ester molecular structure lightbox
CAS RN: 1363166-12-4

3-(2-propen-1-yl)-1,3-Piperidinedicarboxylic acid 1-(phenylmethyl) ester

  • Product code: SSC-045227
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1363166-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1363166-12-4 / 1-phenylmethoxycarbonyl-3-prop-2-enylpiperidine-3-carboxylic acid

Standard CAS: 1363166-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1363166-12-4
Multi CAS
No
Molecular Formula
C17H21NO4
Molecular Weight
303.350000
Exact Mass
303.147058
SMILES
C=CCC1(CCCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H21NO4/c1-2-9-17(15(19)20)10-6-11-18(13-17)16(21)22-12-14-7-4-3-5-8-14/h2-5,7-8H,1,6,9-13H2,(H,19,20)
InChIKey
GCIRLADWUAJKSS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.32
TPSA
66.84

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
2.6
Consensus LogP
2.79
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
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)
-2.39

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

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