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

• ChemBase编号: 436611
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H33N5O3S/c1-5-25(23(32)30(24(33)27-25)15-12-21-17(2)26-16-34-21)19-10-13-29(14-11-19)22(31)18-6-8-20(9-7-18)28(3)4/h6-9,16,19H,5,10-15H2,1-4H3,(H,27,33)
• InChIKey: DLHBXWMTAHGXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-(dimethylamino)benzoyl]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-[4-(dimethylamino)benzoyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[4-(dimethylamino)benzoyl]-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: 11.212379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5486364
• LogD (pH = 7.4): 2.5528357
• Log P: 2.5529563
• 摩尔折射率: 133.6268 cm^3
• 极化性: 50.210938 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -6.61
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5