CAS RN: 57645-54-2
1-(4-methoxybenzyl)piperidin-4-amine hydrochloride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS57645-54-2
- Purity/Analytical Methods: >99.0%
57645-54-2 / 1-[(4-methoxyphenyl)methyl]piperidin-4-amine;dihydrochloride
Basic Information
CAS
57645-54-2
Multi CAS
No
Molecular Formula
C13H22CL2N2O
Molecular Weight
293.230000
Exact Mass
292.110919
InChI
InChI=1S/C13H20N2O.2ClH/c1-16-13-4-2-11(3-5-13)10-15-8-6-12(14)7-9-15;;/h2-5,12H,6-10,14H2,1H3;2*1H
InChIKey
KKRQIQMBHGWBLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.98
TPSA
38.49
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.46
Consensus LogP
2.37
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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