![CAS 1402612-56-9 Methanone, [4-(2′-Methoxy[1,1′-biphenyl]-4-yl)-1H-1,2,3-triazol-1-yl][2-(phenylMethyl)-1-piperidinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1402612-56-9(2).gif)
CAS RN: 1402612-56-9
Methanone, [4-(2′-Methoxy[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_CAS1402612-56-9
- Purity/Analytical Methods: >99.0%
1402612-56-9 / (2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone
Basic Information
CAS
1402612-56-9
Multi CAS
No
Molecular Formula
C28H28N4O2
Molecular Weight
452.500000
Exact Mass
452.221226
SMILES
COC1=CC=CC=C1C2=CC=C(C=C2)C3=CN(N=N3)C(=O)N4CCCCC4CC5=CC=CC=C5
InChI
InChI=1S/C28H28N4O2/c1-34-27-13-6-5-12-25(27)22-14-16-23(17-15-22)26-20-32(30-29-26)28(33)31-18-8-7-11-24(31)19-21-9-3-2-4-10-21/h2-6,9-10,12-17,20,24H,7-8,11,18-19H2,1H3
InChIKey
MXVVJNJNDCJCFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
23
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
132.73
TPSA
60.25
LogP / Solubility
WLOGP
5.69
MLOGP
5.03
XLogP3
5.7
Consensus LogP
5.47
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
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)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 1402612-62-7 [4-[3′-(Hydroxymethyl)[1,1′-biphenyl]-4-yl]-1H-1,2,3-triazol-1-yl](2-phenyl-1-piperidinyl)-methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1402612-62-7(2).gif)
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