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CAS 864410-68-4 (1-Benzo[1,3]dioxol-5-ylMethyl-piperidin-2-yl)-Methanol molecular structure lightbox
CAS RN: 864410-68-4

(1-Benzo[1,3]dioxol-5-ylMethyl-piperidin-2-yl)-Methanol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS864410-68-4
  • Purity/Analytical Methods: >99.0%
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864410-68-4 / [1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]methanol

Standard CAS: 864410-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
864410-68-4
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
InChI
InChI=1S/C14H19NO3/c16-9-12-3-1-2-6-15(12)8-11-4-5-13-14(7-11)18-10-17-13/h4-5,7,12,16H,1-3,6,8-10H2
InChIKey
GFONFNSZYRSLMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.7
TPSA
41.93

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
1.8
Consensus LogP
1.71
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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