5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 406997
• 分子式: C26H30FN3O3S
• 平均质量: 483.5981032
• 单一同位素质量: 483.19919106
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2c(F)cccc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C26H30FN3O3S/c1-2-14-26(24(32)30(25(33)28-26)17-13-21-7-5-18-34-21)20-11-15-29(16-12-20)23(31)10-9-19-6-3-4-8-22(19)27/h3-10,18,20H,2,11-17H2,1H3,(H,28,33)/b10-9+
• InChIKey: CCTKUZWYUAUUNV-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-4-piperidinyl}-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.353592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5277185
• LogD (pH = 7.4): 4.527672
• Log P: 4.5277195
• 摩尔折射率: 131.0672 cm^3
• 极化性: 49.73567 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -7.66
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6