(2E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)piperidin-3-yl]prop-2-enamide

• ChemBase ID: 660815
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OC)OC)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)NC2CCCN(C2)CCc2ccccc2)ccc1OC
• InChI: InChI=1S/C24H30N2O3/c1-28-22-12-10-20(17-23(22)29-2)11-13-24(27)25-21-9-6-15-26(18-21)16-14-19-7-4-3-5-8-19/h3-5,7-8,10-13,17,21H,6,9,14-16,18H2,1-2H3,(H,25,27)/b13-11+
• InChIKey: JMOZDBWKQODXSE-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)piperidin-3-yl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)piperidin-3-yl]prop-2-enamide
• Synonyms: (2E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)-3-piperidinyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8373705
• LogD (pH = 7.4): 2.583745
• Log P: 3.7348206
• Molar Refractivity: 117.3031 cm^3
• Polarizability: 45.143238 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.37
• LOG S: -4.66
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6