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: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1127498-03-6 / 1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2-one
JNJ-40411813 | JNJ 40411813 | 2(1H)-Pyridinone, 1-butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-
Basic Information
CAS
1127498-03-6
Multi CAS
No
Molecular Formula
C20H25ClN2O
Molecular Weight
344.900000
Exact Mass
344.165541
SMILES
CCCCN1C=CC(=C(C1=O)Cl)N2CCC(CC2)C3=CC=CC=C3
InChI
InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3
InChIKey
HYOGJHCDLQSAHX-UHFFFAOYSA-N
Synonyms
JNJ-40411813
JNJ 40411813
2(1H)-Pyridinone, 1-butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-
612BYT76F3
1-butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-2(1H)-Pyridinone
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
101.25
TPSA
25.24
LogP / Solubility
WLOGP
4.69
MLOGP
4.14
XLogP3
4.6
Consensus LogP
4.48
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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