1-(4-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase ID: 551828
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4cc(c(cc4)OC)OC)CCC3)cc2)CCN1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C24H29N3O4/c1-30-21-10-7-18(14-22(21)31-2)23(28)19-4-3-12-26(16-19)15-17-5-8-20(9-6-17)27-13-11-25-24(27)29/h5-10,14,19H,3-4,11-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: YVCBCJJHVFADSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• Synonyms: 1-(4-{[3-(3,4-dimethoxybenzoyl)-1-piperidinyl]methyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.539662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06560467
• LogD (pH = 7.4): 1.6987071
• Log P: 2.4029393
• Molar Refractivity: 119.1554 cm^3
• Polarizability: 45.825336 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -4.83
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5