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CAS 1415692-17-9 1-Piperidinebutanoic acid, 4-[(4-chlorophenyl)-2-pyridinylMethoxy]- (benzenesulfonate)(1:1) molecular structure lightbox
CAS RN: 1415692-17-9

1-Piperidinebutanoic acid, 4-[(4-chlorophenyl)-2-pyridinylMethoxy]- (benzenesulfonate)(1:1)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260305 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1415692-17-9
  • Purity/Analytical Methods: >99.0%
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1415692-17-9 / benzenesulfonic acid;4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid

Standard CAS: 1415692-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415692-17-9
Multi CAS
No
Molecular Formula
C27H31ClN2O6S
Molecular Weight
547.100000
Exact Mass
546.159136
SMILES
C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)
InChIKey
UDGHXQPQKQPSBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
141.21
TPSA
117.03

LogP / Solubility

WLOGP
5.1
MLOGP
4.53
XLogP3
5.1
Consensus LogP
4.91
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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