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

• ChemBase编号: 547370
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C27H35N3O5/c1-33-16-15-30-25(31)27(28-26(30)32,18-20-7-6-9-23(17-20)34-2)22-11-13-29(14-12-22)19-21-8-4-5-10-24(21)35-3/h4-10,17,22H,11-16,18-19H2,1-3H3,(H,28,32)
• InChIKey: FBKMIHOQWWKVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-5-[1-(2-methoxybenzyl)-4-piperidinyl]-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.250372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21284692
• LogD (pH = 7.4): 1.9848914
• Log P: 2.924066
• 摩尔折射率: 133.872 cm^3
• 极化性: 52.079533 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.56
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7