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

• ChemBase编号: 533874
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(O)cccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C24H29N3O4/c1-26-22(29)24(25-23(26)30,15-17-6-5-8-20(14-17)31-2)19-10-12-27(13-11-19)16-18-7-3-4-9-21(18)28/h3-9,14,19,28H,10-13,15-16H2,1-2H3,(H,25,30)
• InChIKey: KRJXJIVRQKYPAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.279482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42883655
• LogD (pH = 7.4): 1.0636243
• Log P: 1.846623
• 摩尔折射率: 118.3462 cm^3
• 极化性: 45.787468 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.94
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5