5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 358550
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cn(c3c2cccc3)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C27H32N4O3/c1-29-17-20(23-9-4-5-10-24(23)29)18-31-13-11-21(12-14-31)27(25(32)30(2)26(33)28-27)16-19-7-6-8-22(15-19)34-3/h4-10,15,17,21H,11-14,16,18H2,1-3H3,(H,28,33)
• InChIKey: KNLWMPHFOHNZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(1-methylindol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-(3-methoxybenzyl)-3-methyl-5-{1-[(1-methyl-1H-indol-3-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.446419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16992003
• LogD (pH = 7.4): 1.6706798
• Log P: 3.451151
• Molar Refractivity: 132.3485 cm^3
• Polarizability: 52.148266 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -5.33
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5