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

• ChemBase ID: 400888
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(CC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H34N2O4/c1-30-22-11-12-23(25(19-22)32-3)27-26(29)13-10-20-14-17-28(18-15-20)16-6-8-21-7-4-5-9-24(21)31-2/h4-9,11-12,19-20H,10,13-18H2,1-3H3,(H,27,29)/b8-6+
• InChIKey: REUHJWKVYKLOFO-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3044306
• LogD (pH = 7.4): 3.0530238
• Log P: 4.192127
• Molar Refractivity: 130.1442 cm^3
• Polarizability: 49.563614 Å^3
• Polar Surface Area: 60.03 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: 4.0
• LOG S: -5.04
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7