![CAS 1402612-55-8 Methanone, (4-[1,1′-biphenyl]-4-yl-1H-1,2,3-triazol-1-yl)[2-(phenylMethyl)-1-piperidinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1402612-55-8(2).gif)
CAS RN: 1402612-55-8
Methanone, (4-[1,1′-biphenyl]-4-yl-1H-1,2,3-triazol-1-yl)[2-(phenylMethyl)-1-piperidinyl]-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1402612-55-8
- Purity/Analytical Methods: >99.0%
1402612-55-8 / (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone
Basic Information
CAS
1402612-55-8
Multi CAS
No
Molecular Formula
C27H26N4O
Molecular Weight
422.500000
Exact Mass
422.210661
SMILES
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2
InChIKey
JKJMWHULJIOKPJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
23
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
126.18
TPSA
51.02
LogP / Solubility
WLOGP
5.68
MLOGP
5.02
XLogP3
5.7
Consensus LogP
5.47
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501
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