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CAS 1044769-17-6 3-piperidin-4-ylbenzamide molecular structure lightbox
CAS RN: 1044769-17-6

3-piperidin-4-ylbenzamide

  • Product code: SSC-006270
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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 1044769-17-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1044769-17-6 / 3-piperidin-4-ylbenzamide

RefChem:493393 | 3-(4-Piperidinyl)-benzamide | 111-287-8

Standard CAS: 1044769-17-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1044769-17-6
Multi CAS
No
Molecular Formula
C12H16N2O
Molecular Weight
204.270000
Exact Mass
204.126263
SMILES
C1CNCCC1C2=CC(=CC=C2)C(=O)N
InChI
InChI=1S/C12H16N2O/c13-12(15)11-3-1-2-10(8-11)9-4-6-14-7-5-9/h1-3,8-9,14H,4-7H2,(H2,13,15)
InChIKey
PGYKSKNYYWZSNQ-UHFFFAOYSA-N
Synonyms
RefChem:493393 3-(4-Piperidinyl)-benzamide 111-287-8 3-piperidin-4-ylbenzamide 3-(PIPERIDIN-4-YL)BENZAMIDE

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.8
TPSA
55.12

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
0.9
Consensus LogP
1.08
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P262, P264, P270, P272, P280, P301+P316, P302+P352, P316, P321, P330, P333+P317, P361+P364, P362+P364, P405, and P501

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