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634908-75-1 molecular structure
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(2Z)-but-2-enedioic acid; N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide

ChemBase ID: 133306
Molecular Formular: C29H38N4O6
Molecular Mass: 538.63522
Monoisotopic Mass: 538.27913496
SMILES and InChIs

SMILES:
COc1ccccc1N1CCN(CC1)CCN(c1ccccn1)C(=O)C1CCCCC1.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC(=O)/C=C\C(=O)O.COc1ccccc1N1CCN(CC1)CCN(C(=O)C1CCCCC1)c1ccccn1
InChI:
InChI=1S/C25H34N4O2.C4H4O4/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21;5-3(6)1-2-4(7)8/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
XIGAHNVCEFUYOV-BTJKTKAUSA-N

Cite this record

CBID:133306 http://www.chembase.cn/molecule-133306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide
IUPAC Traditional name
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide; maleic acid
Synonyms
N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinylcyclohexanecarboxamide maleate salt
WAY-100635 maleate salt
CAS Number
634908-75-1
MDL Number
MFCD01321056
PubChem SID
162227583
24278113
PubChem CID
11957721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W108 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.904972  LogD (pH = 7.4) 4.079087 
Log P 4.1645226  Molar Refractivity 124.4266 cm3
Polarizability 47.8947 Å3 Polar Surface Area 48.91 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
H2O: soluble25 mg/mL expand Show data source
Apperance
white powder expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... HTR1A(3350) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W108 external link
Biochem/physiol Actions
WAY-100635 maleate salt is a highly selective 5-HT1A serotonin receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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