5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 386955
• 分子式: C26H26F2N4O2S
• 平均质量: 496.5720464
• 单一同位素质量: 496.17445353
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2c(cc(cc2)F)F)CC1)CCc1sccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1
• InChI: InChI=1S/C26H26F2N4O2S/c27-20-7-6-18(22(28)16-20)17-31-12-8-19(9-13-31)26(23-5-1-2-11-29-23)24(33)32(25(34)30-26)14-10-21-4-3-15-35-21/h1-7,11,15-16,19H,8-10,12-14,17H2,(H,30,34)
• InChIKey: SMQYBJCBKWQZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,4-difluorobenzyl)-4-piperidinyl]-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.979889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.649293
• LogD (pH = 7.4): 4.15448
• Log P: 4.3773203
• 摩尔折射率: 129.4189 cm^3
• 极化性: 49.39273 Å^3
• 极化表面积: 65.54 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: 3.44
• LOG S: -6.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7