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

• ChemBase ID: 397972
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CC=C)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CC=C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N2O2/c1-3-7-22(25)24(12-13-26-2)17-18-8-6-11-23(16-18)21-14-19-9-4-5-10-20(19)15-21/h3-5,9-10,18,21H,1,6-8,11-17H2,2H3
• InChIKey: VDRLUXCZQHHVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)but-3-enamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)but-3-enamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-3-butenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5275109
• LogD (pH = 7.4): 0.77155745
• Log P: 2.8529584
• Molar Refractivity: 107.0925 cm^3
• Polarizability: 41.37414 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -3.03
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7