5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 477173
• 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)c2c(c(OC)ccc2)OC)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H33N3O6/c1-27(25(32)30(26(33)28-27)17-12-18-8-10-20(34-2)11-9-18)19-13-15-29(16-14-19)24(31)21-6-5-7-22(35-3)23(21)36-4/h5-11,19H,12-17H2,1-4H3,(H,28,33)
• InChIKey: WUMVXGKGSYBQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5267725
• LogD (pH = 7.4): 2.5266566
• Log P: 2.526774
• 摩尔折射率: 134.3694 cm^3
• 极化性: 51.56835 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: 2.21
• LOG S: -5.72
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5