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

• ChemBase编号: 691174
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)C(CC)CC)CC1)CCc1sccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1)CC
• InChI: InChI=1S/C25H32N4O3S/c1-3-18(4-2)22(30)28-14-10-19(11-15-28)25(21-9-5-6-13-26-21)23(31)29(24(32)27-25)16-12-20-8-7-17-33-20/h5-9,13,17-19H,3-4,10-12,14-16H2,1-2H3,(H,27,32)
• InChIKey: BHGZSNPIRLFXCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.756138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7206612
• LogD (pH = 7.4): 3.7267277
• Log P: 3.7269971
• 摩尔折射率: 127.0481 cm^3
• 极化性: 49.328594 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: 1.86
• LOG S: -5.58
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6