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CAS 1217676-35-1 trans 1-Benzyl-4-(4-fluorophenyl)-3-piperidinemethanol-d4 molecular structure lightbox
CAS RN: 1217676-35-1

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217676-35-1
  • Purity/Analytical Methods: >99.0%
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1217676-35-1 / [(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethanol

Standard CAS: 1217676-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217676-35-1
Multi CAS
No
Molecular Formula
C19H22FNO
Molecular Weight
303.400000
Exact Mass
303.193649
SMILES
[2H]C1(C[C@H]([C@@H](CN1CC2=CC=CC=C2)C([2H])([2H])O)C3=CC=C(C=C3)F)[2H]
InChI
InChI=1S/C19H22FNO/c20-18-8-6-16(7-9-18)19-10-11-21(13-17(19)14-22)12-15-4-2-1-3-5-15/h1-9,17,19,22H,10-14H2/t17-,19-/m0/s1/i11D2,14D2
InChIKey
AELJBFRPEBTCSA-AYJXIHACSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.05
TPSA
23.47

LogP / Solubility

WLOGP
3.42
MLOGP
3.02
XLogP3
3.3
Consensus LogP
3.25
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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