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

• ChemBase编号: 375235
• 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(Cc2c(c(OC)ccc2)O)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C25H31N3O5/c1-27-23(30)25(26-24(27)31,15-17-6-4-8-20(14-17)32-2)19-10-12-28(13-11-19)16-18-7-5-9-21(33-3)22(18)29/h4-9,14,19,29H,10-13,15-16H2,1-3H3,(H,26,31)
• InChIKey: LMLNLTQFZBIOAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.575832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.49605644
• LogD (pH = 7.4): 1.1139629
• Log P: 2.0968497
• 摩尔折射率: 124.8094 cm^3
• 极化性: 48.31655 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.83
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5