N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 795177
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C24H32N2O4/c1-28-22-11-10-20(23(16-22)29-2)17-25-24(27)12-9-19-6-3-13-26(18-19)14-4-7-21-8-5-15-30-21/h4-5,7-8,10-11,15-16,19H,3,6,9,12-14,17-18H2,1-2H3,(H,25,27)/b7-4+
• InChIKey: KSUDMZGJPFSLNX-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.443176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6734936
• LogD (pH = 7.4): 2.4429266
• Log P: 3.1949034
• Molar Refractivity: 119.0491 cm^3
• Polarizability: 45.75786 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -4.2
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8