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CAS 885274-99-7 5-PHENYL-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 885274-99-7

5-PHENYL-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS885274-99-7
  • Purity/Analytical Methods: >99.0%
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885274-99-7 / 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpiperidine-3-carboxylic acid

Standard CAS: 885274-99-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885274-99-7
Multi CAS
No
Molecular Formula
C17H23NO4
Molecular Weight
305.400000
Exact Mass
305.162708
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-13(9-14(11-18)15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)
InChIKey
BNUHNLZVJMQDJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.73
TPSA
66.84

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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)
-2.37

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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