5-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase编号: 347261
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2)O)OCC)CC1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C1(Cc2cccc(c2)OC)NC(=O)N(C1=O)C
• InChI: InChI=1S/C26H33N3O5/c1-4-34-23-15-19(8-9-22(23)30)17-29-12-10-20(11-13-29)26(24(31)28(2)25(32)27-26)16-18-6-5-7-21(14-18)33-3/h5-9,14-15,20,30H,4,10-13,16-17H2,1-3H3,(H,27,32)
• InChIKey: WLNNFGSUOXSSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.902827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4228377
• LogD (pH = 7.4): 2.1949952
• Log P: 2.913077
• 摩尔折射率: 129.558 cm^3
• 极化性: 50.154427 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.52
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5