(2E)-3-(3,4-dimethoxyphenyl)-1-[2-(pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one hydrate

• ChemBase ID: 190639
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)C(c2cnccc2)CCCC1.O
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCCC2c2cccnc2)ccc1OC.O
• InChI: InChI=1S/C21H24N2O3.H2O/c1-25-19-10-8-16(14-20(19)26-2)9-11-21(24)23-13-4-3-7-18(23)17-6-5-12-22-15-17;/h5-6,8-12,14-15,18H,3-4,7,13H2,1-2H3;1H2/b11-9+
• InChIKey: PZOYQPQFPJXOFY-LBEJWNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-[2-(pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one hydrate
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-[2-(pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one hydrate

Database IDs

• PubChem SID: 164246549
• PubChem CID: 44657393

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8094075
• LogD (pH = 7.4): 2.8771331
• Log P: 2.878087
• Molar Refractivity: 101.8698 cm^3
• Polarizability: 39.097595 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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