3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 428589
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C/C=C/c1ccccc1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H33N3O4/c1-27(22-14-17-29(18-15-22)16-8-11-20-9-5-4-6-10-20)25(31)30(26(32)28-27)19-21-12-7-13-23(33-2)24(21)34-3/h4-13,22H,14-19H2,1-3H3,(H,28,32)/b11-8+
• InChIKey: RFXMAJJOESIKEN-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-(2,3-dimethoxybenzyl)-5-methyl-5-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4056015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88423425
• LogD (pH = 7.4): 2.6521654
• Log P: 3.649104
• Molar Refractivity: 133.1407 cm^3
• Polarizability: 51.21439 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -5.63
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6