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

• ChemBase编号: 362200
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(OC)ccc2)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C27H33N3O6/c1-27(20-11-13-29(14-12-20)23(31)16-18-7-5-9-21(15-18)34-2)25(32)30(26(33)28-27)17-19-8-6-10-22(35-3)24(19)36-4/h5-10,15,20H,11-14,16-17H2,1-4H3,(H,28,33)
• InChIKey: CWMJLIVOGOOLEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.25335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2182772
• LogD (pH = 7.4): 2.2182178
• Log P: 2.2182782
• 摩尔折射率: 133.6658 cm^3
• 极化性: 51.774517 Å^3
• 极化表面积: 97.41 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: 1
• Log P: 3.71
• LOG S: -5.29
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5