(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 634908-75-1
• MDL Number: MFCD01321056
• PubChem SID: 162227583; 24278113
• PubChem CID: 11957721

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.904972
• LogD (pH = 7.4): 4.079087
• Log P: 4.1645226
• Molar Refractivity: 124.4266 cm^3
• Polarizability: 47.8947 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble25 mg/mL
• Apperance: white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... HTR1A(3350)

DETAILS

Sigma Aldrich - W108

Biochem/physiol Actions
WAY-100635 maleate salt is a highly selective 5-HT1A serotonin receptor antagonist.