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

• ChemBase编号: 349935
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCCc2ccccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H34N4O3S/c1-3-26(24(32)30(25(33)28-26)17-14-22-19(2)27-18-34-22)21-12-15-29(16-13-21)23(31)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,18,21H,3,7,10-17H2,1-2H3,(H,28,33)
• InChIKey: JNXVLVDDQFMQDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.348068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3138866
• LogD (pH = 7.4): 3.3141627
• Log P: 3.3142152
• 摩尔折射率: 132.4516 cm^3
• 极化性: 51.108845 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -6.35
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8