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CAS 102698-62-4 1-methylpiperidin-4-yl 4-iodobenzoate molecular structure lightbox
CAS RN: 102698-62-4

1-methylpiperidin-4-yl 4-iodobenzoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251225 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS102698-62-4
  • Purity/Analytical Methods: >99.0%
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102698-62-4 / (1-methylpiperidin-4-yl) 4-iodobenzoate

1-methylpiperidin-4-yl 4-iodobenzoate | 1-methylpiperidin-4-yl4-iodobenzoate | CHEMBL83382

Standard CAS: 102698-62-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102698-62-4
Multi CAS
No
Molecular Formula
C13H16INO2
Molecular Weight
345.180000
Exact Mass
345.022580
SMILES
CN1CCC(CC1)OC(=O)C2=CC=C(C=C2)I
InChI
InChI=1S/C13H16INO2/c1-15-8-6-12(7-9-15)17-13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3
InChIKey
KRVXRNGJVZIXHS-UHFFFAOYSA-N
Synonyms
1-methylpiperidin-4-yl 4-iodobenzoate 1-methylpiperidin-4-yl4-iodobenzoate CHEMBL83382 SCHEMBL1839004 BDBM50059308

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
75.09
TPSA
29.54

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
3
Consensus LogP
2.6
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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