(2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase ID: 739692
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)/C=C/c2ccc(cc2)OC)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)/C=C/c1ccc(cc1)OC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N2O3/c1-32-17-16-30(28(31)14-11-22-9-12-27(33-2)13-10-22)21-23-6-5-15-29(20-23)26-18-24-7-3-4-8-25(24)19-26/h3-4,7-14,23,26H,5-6,15-21H2,1-2H3/b14-11+
• InChIKey: DZFVGIDORZIJOM-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
• Synonyms: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82595205
• LogD (pH = 7.4): 2.1032782
• Log P: 4.2136025
• Molar Refractivity: 134.6999 cm^3
• Polarizability: 51.720787 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -4.94
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7