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CAS 170838-87-6 4-Benzyl-1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid molecular structure lightbox
CAS RN: 170838-87-6

4-Benzyl-1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS170838-87-6
  • Purity/Analytical Methods: >99.0%
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170838-87-6 / 4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

Standard CAS: 170838-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170838-87-6
Multi CAS
No
Molecular Formula
C18H25NO4
Molecular Weight
319.400000
Exact Mass
319.178358
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19,15(20)21)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,21)
InChIKey
APIIIPKQPKSIHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.26
TPSA
66.84

LogP / Solubility

WLOGP
3.33
MLOGP
2.95
XLogP3
2.9
Consensus LogP
3.06
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
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)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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