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CAS 1220021-56-6 4-Piperidinylmethyl benzoate hydrochloride molecular structure lightbox
CAS RN: 1220021-56-6

4-Piperidinylmethyl benzoate hydrochloride

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260414 100mg In stock Shanghai Inquiry
Batchno.20260419 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260507 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20251207 5g Out of stock Inquiry
  • Product code: starshine_CAS1220021-56-6
  • Purity/Analytical Methods: >99.0%
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1220021-56-6 / piperidin-4-ylmethyl benzoate;hydrochloride

Standard CAS: 1220021-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1220021-56-6
Multi CAS
No
Molecular Formula
C13H18ClNO2
Molecular Weight
255.740000
Exact Mass
255.102607
SMILES
C1CNCCC1COC(=O)C2=CC=CC=C2.Cl
InChI
InChI=1S/C13H17NO2.ClH/c15-13(12-4-2-1-3-5-12)16-10-11-6-8-14-9-7-11;/h1-5,11,14H,6-10H2;1H
InChIKey
OBCYVWJXWOCCCZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.57
TPSA
38.33

LogP / Solubility

WLOGP
2.26
MLOGP
2
XLogP3
2.26
Consensus LogP
2.17
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.67

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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