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

• ChemBase编号: 359543
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C25H31N3O5/c1-27-23(30)25(26-24(27)31,15-17-5-4-6-20(13-17)32-2)19-9-11-28(12-10-19)16-18-7-8-21(29)22(14-18)33-3/h4-8,13-14,19,29H,9-12,15-16H2,1-3H3,(H,26,31)
• InChIKey: XJNSDRQVXICHNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 48.31632 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.915066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06427591
• LogD (pH = 7.4): 1.8365184
• Log P: 2.5574098
• 摩尔折射率: 124.8094 cm^3

Provided by Chembridge

• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.94