CAS RN: 1289386-00-0
Bis-(2-Methyl-benzyl)-piperidin-2-ylMethyl-aMine hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260621 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289386-00-0
- Purity/Analytical Methods: >99.0%
1289386-00-0 / N,N-bis[(2-methylphenyl)methyl]-1-piperidin-2-ylmethanamine;hydrochloride
Basic Information
CAS
1289386-00-0
Multi CAS
No
Molecular Formula
C22H31ClN2
Molecular Weight
358.900000
Exact Mass
358.217577
SMILES
CC1=CC=CC=C1CN(CC2CCCCN2)CC3=CC=CC=C3C.Cl
InChI
InChI=1S/C22H30N2.ClH/c1-18-9-3-5-11-20(18)15-24(17-22-13-7-8-14-23-22)16-21-12-6-4-10-19(21)2;/h3-6,9-12,22-23H,7-8,13-17H2,1-2H3;1H
InChIKey
YFXFBRIUOOKHRT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
109.36
TPSA
15.27
LogP / Solubility
WLOGP
4.87
MLOGP
4.3
XLogP3
4.87
Consensus LogP
4.68
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
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
Yes
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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