5-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 411258
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(cc(c2)OC)OC)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C25H34N4O4S/c1-5-25(23(30)29(24(31)27-25)11-8-22-17(2)26-16-34-22)19-6-9-28(10-7-19)15-18-12-20(32-3)14-21(13-18)33-4/h12-14,16,19H,5-11,15H2,1-4H3,(H,27,31)
• InChIKey: HEGPAJXKKMQAHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.052782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18871935
• LogD (pH = 7.4): 1.9620095
• Log P: 2.7729743
• 摩尔折射率: 131.7955 cm^3
• 极化性: 50.94798 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.7
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6