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

• ChemBase编号: 558418
• 分子式: C28H26N4O3S
• 平均质量: 498.59604
• 单一同位素质量: 498.17256171
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)C#Cc2ccccc2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)C#Cc1ccccc1)c1ccccn1
• InChI: InChI=1S/C28H26N4O3S/c33-25(12-11-21-7-2-1-3-8-21)31-17-13-22(14-18-31)28(24-10-4-5-16-29-24)26(34)32(27(35)30-28)19-15-23-9-6-20-36-23/h1-10,16,20,22H,13-15,17-19H2,(H,30,35)
• InChIKey: NENTYWUBRQTLKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.229846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.963546
• LogD (pH = 7.4): 3.9691718
• Log P: 3.9698873
• 摩尔折射率: 134.4493 cm^3
• 极化性: 52.28016 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: 2.42
• LOG S: -8.17
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7