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CAS 1185013-84-6 (4-BENZYLPIPERAZIN-1-YL)PIPERIDIN-4-YL-METHANONE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 1185013-84-6

(4-BENZYLPIPERAZIN-1-YL)PIPERIDIN-4-YL-METHANONE DIHYDROCHLORIDE

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Batchno.20250201 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1185013-84-6
  • Purity/Analytical Methods: >99.0%
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1185013-84-6 / (4-benzylpiperazin-1-yl)-piperidin-4-ylmethanone;dihydrochloride

(4-Benzylpiperazin-1-yl)piperidin-4-yl-methanone dihydrochloride | (4-Benzylpiperazin-1-yl)(piperidin-4-yl)methanone dihydrochloride | C17H27Cl2N3O

Standard CAS: 1185013-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185013-84-6
Multi CAS
No
Molecular Formula
C17H27Cl2N3O
Molecular Weight
360.300000
Exact Mass
359.153118
SMILES
C1CNCCC1C(=O)N2CCN(CC2)CC3=CC=CC=C3.Cl.Cl
InChI
InChI=1S/C17H25N3O.2ClH/c21-17(16-6-8-18-9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15;;/h1-5,16,18H,6-14H2;2*1H
InChIKey
MNBVMBARLQBNMB-UHFFFAOYSA-N
Synonyms
(4-Benzylpiperazin-1-yl)piperidin-4-yl-methanone dihydrochloride (4-Benzylpiperazin-1-yl)(piperidin-4-yl)methanone dihydrochloride C17H27Cl2N3O 1-benzyl-4-(piperidine-4-carbonyl)piperazine dihydrochloride MFCD05864746

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
98.39
TPSA
35.58

LogP / Solubility

WLOGP
2.17
MLOGP
1.93
XLogP3
2.17
Consensus LogP
2.09
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
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)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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