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

• ChemBase编号: 443623
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(CC1)CCc1ccccc1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)CCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C27H30N4O2S/c32-25-27(24-10-4-5-15-28-24,29-26(33)31(25)19-14-23-9-6-20-34-23)22-12-17-30(18-13-22)16-11-21-7-2-1-3-8-21/h1-10,15,20,22H,11-14,16-19H2,(H,29,33)
• InChIKey: HMTUOWSYNAZFFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.73294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2401747
• LogD (pH = 7.4): 2.8886085
• Log P: 4.271896
• 摩尔折射率: 133.7411 cm^3
• 极化性: 51.771576 Å^3
• 极化表面积: 65.54 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: 3.29
• LOG S: -6.43
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8