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CAS 916421-44-8 3-(4-Carboxy-phenyl)-piperidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 916421-44-8

3-(4-Carboxy-phenyl)-piperidine-1-carboxylic acid tert-butyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250331 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINC926631
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916421-44-8 / 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid

Standard CAS: 916421-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
916421-44-8
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)18-10-4-5-14(11-18)12-6-8-13(9-7-12)15(19)20/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKey
KRTMMQOFFHMEON-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
83.18
TPSA
66.84

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
2.9
Consensus LogP
3.16
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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