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

• ChemBase编号: 599100
• 分子式: C27H35N3O6
• 平均质量: 497.5833
• 单一同位素质量: 497.25258586
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C27H35N3O6/c1-34-14-13-30-25(32)27(28-26(30)33,17-19-5-4-6-22(15-19)35-2)21-9-11-29(12-10-21)18-20-7-8-23(31)24(16-20)36-3/h4-8,15-16,21,31H,9-14,17-18H2,1-3H3,(H,28,33)
• InChIKey: ROHJQYFKPCHGJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.914686
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.017300367
• LogD (pH = 7.4): 1.7895457
• Log P: 2.5104065
• 摩尔折射率: 135.8529 cm^3
• 极化性: 52.701435 Å^3
• 极化表面积: 100.57 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: 7
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.78
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 7