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CAS 1156429-26-3 Benzo[1,3]dioxol-5-yl-(2-hydroxyMethyl-piperidin-1-yl)-Methanone molecular structure lightbox
CAS RN: 1156429-26-3

Benzo[1,3]dioxol-5-yl-(2-hydroxyMethyl-piperidin-1-yl)-Methanone

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Batchno.20250808 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1156429-26-3
  • Purity/Analytical Methods: >99.0%
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1156429-26-3 / 1,3-benzodioxol-5-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone

Benzo[d][1,3]dioxol-5-yl(2-(hydroxymethyl)piperidin-1-yl)methanone | Benzo[1,3]dioxol-5-yl-(2-hydroxymethyl-piperidin-1-yl)-methanone | Methanone, 1,3-benzodioxol-5-yl[2-(hydroxymethyl)-1-piperidinyl]-

Standard CAS: 1156429-26-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1156429-26-3
Multi CAS
No
Molecular Formula
C14H17NO4
Molecular Weight
263.290000
Exact Mass
263.115758
SMILES
C1CCN(C(C1)CO)C(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C14H17NO4/c16-8-11-3-1-2-6-15(11)14(17)10-4-5-12-13(7-10)19-9-18-12/h4-5,7,11,16H,1-3,6,8-9H2
InChIKey
DPXVPFXAQQSMND-UHFFFAOYSA-N
Synonyms
Benzo[d][1,3]dioxol-5-yl(2-(hydroxymethyl)piperidin-1-yl)methanone Benzo[1,3]dioxol-5-yl-(2-hydroxymethyl-piperidin-1-yl)-methanone Methanone, 1,3-benzodioxol-5-yl[2-(hydroxymethyl)-1-piperidinyl]- 1,3-benzodioxol-5-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone [1-(2H-1,3-BENZODIOXOLE-5-CARBONYL)PIPERIDIN-2-YL]METHANOL

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.33
TPSA
59

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-3.33

Drug-likeness / Medicinal Chemistry

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

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