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

• ChemBase编号: 371101
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CCCC2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C22H32N4O3S/c1-3-22(17-8-11-25(12-9-17)19(27)16-6-4-5-7-16)20(28)26(21(29)24-22)13-10-18-15(2)23-14-30-18/h14,16-17H,3-13H2,1-2H3,(H,24,29)
• InChIKey: XORBWDZFBBSTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentanecarbonylpiperidin-4-yl)-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclopentanecarbonylpiperidin-4-yl)-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(cyclopentylcarbonyl)-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: 11.411049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2593427
• LogD (pH = 7.4): 2.2596257
• Log P: 2.2596717
• 摩尔折射率: 115.1289 cm^3
• 极化性: 44.509293 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: 1.37
• LOG S: -5.0
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5