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

• ChemBase ID: 704319
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: N1(C/C(=C/c2ccccc2)/C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C27H36N2O3/c1-21(16-22-8-5-4-6-9-22)19-29-15-7-10-23(20-29)11-14-27(30)28-18-24-12-13-25(31-2)17-26(24)32-3/h4-6,8-9,12-13,16-17,23H,7,10-11,14-15,18-20H2,1-3H3,(H,28,30)/b21-16+
• InChIKey: TUVVABNSDRXQPE-LTGZKZEYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2072906
• LogD (pH = 7.4): 2.8268135
• Log P: 4.378018
• Molar Refractivity: 130.9402 cm^3
• Polarizability: 50.75197 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -4.96
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8