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

• ChemBase编号: 437880
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(cc(cc2)C)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C25H32N4O3S/c1-5-25(23(31)29(24(32)27-25)13-10-21-18(4)26-15-33-21)19-8-11-28(12-9-19)22(30)20-7-6-16(2)14-17(20)3/h6-7,14-15,19H,5,8-13H2,1-4H3,(H,27,32)
• InChIKey: VLWKGRXEGBAYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,4-dimethylbenzoyl)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-(2,4-dimethylbenzoyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,4-dimethylbenzoyl)-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: 11.280036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4714267
• LogD (pH = 7.4): 3.4716945
• Log P: 3.4717553
• 摩尔折射率: 129.2806 cm^3
• 极化性: 48.90985 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.74
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5