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CAS 1217654-31-3 trans 1-Benzyl-4-(4-fluorophenyl)-3-methylsulfonatepiperidine-d4 molecular structure lightbox
CAS RN: 1217654-31-3

trans 1-Benzyl-4-(4-fluorophenyl)-3-methylsulfonatepiperidine-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250611 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217654-31-3
  • Purity/Analytical Methods: >99.0%
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1217654-31-3 / [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate

Standard CAS: 1217654-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217654-31-3
Multi CAS
No
Molecular Formula
C20H24FNO3S
Molecular Weight
381.500000
Exact Mass
381.171200
SMILES
[2H]C1(C[C@H]([C@@H](CN1CC2=CC=CC=C2)C([2H])([2H])OS(=O)(=O)C)C3=CC=C(C=C3)F)[2H]
InChI
InChI=1S/C20H24FNO3S/c1-26(23,24)25-15-18-14-22(13-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(21)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20-/m0/s1/i12D2,15D2
InChIKey
ADWQMOLEYNRWBF-WGBHLSGRSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
99.76
TPSA
46.61

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
3.4
Consensus LogP
3.28
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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