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CAS 161558-45-8 2-((4-Chlorophenyl)(piperidin-4-yloxy)methyl)pyridine 4-nitrobenzoate molecular structure lightbox
CAS RN: 161558-45-8

2-((4-Chlorophenyl)(piperidin-4-yloxy)methyl)pyridine 4-nitrobenzoate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251129 100g In stock Inquiry
Batchno.20251207 1g In stock Inquiry
Batchno.20250926 25g In stock Inquiry
Batchno.20250930 5g In stock Inquiry
  • Product code: SSC-069173
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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: 25g
  • Available purity: ＞97%
  • 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 161558-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

161558-45-8 / 2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine;4-nitrobenzoic acid

Standard CAS: 161558-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161558-45-8
Multi CAS
No
Molecular Formula
C24H24ClN3O5
Molecular Weight
469.900000
Exact Mass
469.140449
SMILES
C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H19ClN2O.C7H5NO4/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-7,10,15,17,19H,8-9,11-12H2;1-4H,(H,9,10)
InChIKey
UQSUJCNJGVBZCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
124.56
TPSA
114.59

LogP / Solubility

WLOGP
4.89
MLOGP
4.33
XLogP3
4.89
Consensus LogP
4.7
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12

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
3.5

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