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

• ChemBase编号: 360499
• 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)(c1ncccc1)C1CCN(C(=O)CCC=C)CC1)CCc1sccc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1
• InChI: InChI=1S/C24H28N4O3S/c1-2-3-9-21(29)27-14-10-18(11-15-27)24(20-8-4-5-13-25-20)22(30)28(23(31)26-24)16-12-19-7-6-17-32-19/h2,4-8,13,17-18H,1,3,9-12,14-16H2,(H,26,31)
• InChIKey: LBEYKXVHIZCTDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8736866
• LogD (pH = 7.4): 2.8796847
• Log P: 2.880023
• 摩尔折射率: 122.5177 cm^3
• 极化性: 47.247135 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: -5.87
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8