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CAS 1353974-41-0 [1-(2-Chloro-pyridine-3-carbonyl)-piperidin-3-ylMethyl]-carbaMic acid tert-butyl ester molecular structure lightbox
CAS RN: 1353974-41-0

[1-(2-Chloro-pyridine-3-carbonyl)-piperidin-3-ylMethyl]-carbaMic acid tert-butyl ester

  • Product code: SSC-043688
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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: 0.1g
  • 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 1353974-41-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry

1353974-41-0 / tert-butyl N-[[1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]methyl]carbamate

Standard CAS: 1353974-41-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353974-41-0
Multi CAS
No
Molecular Formula
C17H24ClN3O3
Molecular Weight
353.800000
Exact Mass
353.150619
SMILES
CC(C)(C)OC(=O)NCC1CCCN(C1)C(=O)C2=C(N=CC=C2)Cl
InChI
InChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)20-10-12-6-5-9-21(11-12)15(22)13-7-4-8-19-14(13)18/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,20,23)
InChIKey
UQUYAYCLEHXZPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.11
TPSA
71.53

LogP / Solubility

WLOGP
3.11
MLOGP
2.76
XLogP3
2.7
Consensus LogP
2.86
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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