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

• ChemBase编号: 429771
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)/C(=C/C)/C)CC1)CCc1sccc1
• Canonical SMILES: C/C=C(/C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1)\C
• InChI: InChI=1S/C24H28N4O3S/c1-3-17(2)21(29)27-12-8-18(9-13-27)24(19-6-4-11-25-16-19)22(30)28(23(31)26-24)14-10-20-7-5-15-32-20/h3-7,11,15-16,18H,8-10,12-14H2,1-2H3,(H,26,31)/b17-3+
• InChIKey: RZAMZSQVFVBUFG-IJUHEHPCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.858691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.689701
• LogD (pH = 7.4): 2.746034
• Log P: 2.746966
• 摩尔折射率: 123.695 cm^3
• 极化性: 47.24595 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: 2.14
• LOG S: -6.24
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6