3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 512398
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 456.1831264
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc(sc2)C)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C23H28N4O4S/c1-15-24-19(14-32-15)20(28)26-11-9-17(10-12-26)23(2)21(29)27(22(30)25-23)13-8-16-4-6-18(31-3)7-5-16/h4-7,14,17H,8-13H2,1-3H3,(H,25,30)
• InChIKey: DNWYGFDZVLMVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.927087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0098197
• LogD (pH = 7.4): 2.0096967
• Log P: 2.0098243
• 摩尔折射率: 120.7201 cm^3
• 极化性: 46.114376 Å^3
• 极化表面积: 91.84 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: 1
• Log P: 1.54
• LOG S: -6.08
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5