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CAS 1153769-18-6 1-(4-Chloropicolinoyl)piperidine-4-carboxylic acid molecular structure lightbox
CAS RN: 1153769-18-6

1-(4-Chloropicolinoyl)piperidine-4-carboxylic acid

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Batchno.20251020 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1153769-18-6
  • Purity/Analytical Methods: >99.0%
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1153769-18-6 / 1-(4-chloropyridine-2-carbonyl)piperidine-4-carboxylic acid

1-(4-Chloropicolinoyl)piperidine-4-carboxylic acid | 1-(4-chloropyridine-2-carbonyl)piperidine-4-carboxylic acid | MFCD12094724

Standard CAS: 1153769-18-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1153769-18-6
Multi CAS
No
Molecular Formula
C12H13ClN2O3
Molecular Weight
268.690000
Exact Mass
268.061470
SMILES
C1CN(CCC1C(=O)O)C(=O)C2=NC=CC(=C2)Cl
InChI
InChI=1S/C12H13ClN2O3/c13-9-1-4-14-10(7-9)11(16)15-5-2-8(3-6-15)12(17)18/h1,4,7-8H,2-3,5-6H2,(H,17,18)
InChIKey
YYZDHXCAZBYURQ-UHFFFAOYSA-N
Synonyms
1-(4-Chloropicolinoyl)piperidine-4-carboxylic acid 1-(4-chloropyridine-2-carbonyl)piperidine-4-carboxylic acid MFCD12094724 1-[(4-CHLORO-2-PYRIDINYL)CARBONYL]-4-PIPERIDINECARBOXYLIC ACID 4-Piperidinecarboxylic acid, 1-[(4-chloro-2-pyridinyl)carbonyl]-

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.51
TPSA
70.5

LogP / Solubility

WLOGP
1.67
MLOGP
1.48
XLogP3
1.3
Consensus LogP
1.48
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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