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

• ChemBase编号: 464401
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)CCc1sccc1
• Canonical SMILES: CC(/C=C/C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1)C
• InChI: InChI=1S/C25H30N4O3S/c1-18(2)7-8-22(30)28-13-9-19(10-14-28)25(20-5-3-12-26-17-20)23(31)29(24(32)27-25)15-11-21-6-4-16-33-21/h3-8,12,16-19H,9-11,13-15H2,1-2H3,(H,27,32)/b8-7+
• InChIKey: GKJAOCSKVKGTNW-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.695384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0257373
• LogD (pH = 7.4): 3.0820029
• Log P: 3.0830033
• 摩尔折射率: 128.4875 cm^3
• 极化性: 49.0825 Å^3
• 极化表面积: 82.61 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: 2.76
• LOG S: -7.21
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6