(2E)-3-(furan-2-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)prop-2-enamide

• ChemBase ID: 408547
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: N(C(=O)/C=C/c1occc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)/C=C/c1ccco1)CC(C)C
• InChI: InChI=1S/C25H34N2O3/c1-20(2)17-27(25(28)11-10-23-8-6-16-30-23)18-21-12-14-26(15-13-21)19-22-7-4-5-9-24(22)29-3/h4-11,16,20-21H,12-15,17-19H2,1-3H3/b11-10+
• InChIKey: DCRBOYQEDJTFTL-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(furan-2-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)prop-2-enamide
• Synonyms: (2E)-3-(2-furyl)-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3415487
• LogD (pH = 7.4): 3.106301
• Log P: 4.1352544
• Molar Refractivity: 122.1555 cm^3
• Polarizability: 46.92879 Å^3
• Polar Surface Area: 45.92 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: 4.72
• LOG S: -4.25
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7