5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 858250
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)C2=CCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)C1=CCCC1)c1ccccn1
• InChI: InChI=1S/C25H28N4O3S/c30-22(18-6-1-2-7-18)28-14-10-19(11-15-28)25(21-9-3-4-13-26-21)23(31)29(24(32)27-25)16-12-20-8-5-17-33-20/h3-6,8-9,13,17,19H,1-2,7,10-12,14-16H2,(H,27,32)
• InChIKey: DLTLZLYSUOIOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.664225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1073215
• LogD (pH = 7.4): 3.113345
• Log P: 3.113659
• 摩尔折射率: 126.1218 cm^3
• 极化性: 48.36253 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: 2.25
• LOG S: -6.84
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6