(2E)-3-(furan-2-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one hydrate

• ChemBase ID: 190499
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: N1(C(=O)/C=C/c2occc2)C(c2cnccc2)CCCC1.O
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)/C=C/c1ccco1.O
• InChI: InChI=1S/C17H18N2O2.H2O/c20-17(9-8-15-6-4-12-21-15)19-11-2-1-7-16(19)14-5-3-10-18-13-14;/h3-6,8-10,12-13,16H,1-2,7,11H2;1H2/b9-8+
• InChIKey: GVUMYEJHIJUQOD-HRNDJLQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one hydrate
• IUPAC Traditional name: (2E)-3-(furan-2-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one hydrate

Database IDs

• PubChem SID: 164246409
• PubChem CID: 52993694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.185016
• LogD (pH = 7.4): 2.2527225
• Log P: 2.2536764
• Molar Refractivity: 81.3343 cm^3
• Polarizability: 30.92844 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds