{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase ID: 581456
• Molecular Formular: C27H36N2O
• Molecular Mass: 404.58754
• Monoisotopic Mass: 404.28276378
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C/C=C/c2ccccc2)CCOC)CCC1
• Canonical SMILES: COCCN(CC1CCCN(C1)C1Cc2c(C1)cccc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H36N2O/c1-30-18-17-28(15-7-11-23-9-3-2-4-10-23)21-24-12-8-16-29(22-24)27-19-25-13-5-6-14-26(25)20-27/h2-7,9-11,13-14,24,27H,8,12,15-22H2,1H3/b11-7+
• InChIKey: ITAFMYYMYFVNGJ-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• Synonyms: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-3-phenyl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25544676
• LogD (pH = 7.4): 2.1273148
• Log P: 5.119336
• Molar Refractivity: 128.4805 cm^3
• Polarizability: 49.598827 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.0
• LOG S: -5.22
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 8