2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene; bis(but-2-enedioic acid)

• ChemBase ID: 312696
• Molecular Formular: C28H30N2O8
• Molecular Mass: 522.5464
• Monoisotopic Mass: 522.20021593
• SMILES: c12c(cccn1)CCc1c(C2=C2CCN(CC2)C)cccc1.C(=O)(C=CC(=O)O)O.C(=O)(C=CC(=O)O)O
• Canonical SMILES: CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1.OC(=O)C=CC(=O)O.OC(=O)C=CC(=O)O
• InChI: InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)
• InChIKey: SGHXFFAHXTZRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene; bis(but-2-enedioic acid)
• IUPAC Traditional name: 2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene; bis(butenedioic acid)
• Synonyms: Azatadine maleate

Database IDs

• CAS Number: 3978-86-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3500031
• LogD (pH = 7.4): 3.1173546
• Log P: 3.7475412
• Molar Refractivity: 101.5287 cm^3
• Polarizability: 35.40821 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Histamine Receptor

Product Information

• Salt Data: Maleate