5-[1-(pent-4-enoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 527202
• 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)CCC=C)CC1)CCc1sccc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1
• InChI: InChI=1S/C24H28N4O3S/c1-2-3-8-21(29)27-13-9-18(10-14-27)24(19-6-4-12-25-17-19)22(30)28(23(31)26-24)15-11-20-7-5-16-32-20/h2,4-7,12,16-18H,1,3,8-11,13-15H2,(H,26,31)
• InChIKey: SMEDAJGHYJLRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(pent-4-enoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(pent-4-enoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(4-pentenoyl)-4-piperidinyl]-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.788481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4369085
• LogD (pH = 7.4): 2.4932144
• Log P: 2.4941726
• 摩尔折射率: 122.8897 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -5.67
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8