5-{1-[3-(piperidin-1-yl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 413195
• 分子式: C25H38N4O3S
• 平均质量: 474.65922
• 单一同位素质量: 474.2664621
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCN2CCCCC2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C25H38N4O3S/c1-2-12-25(23(31)29(24(32)26-25)18-10-21-7-6-19-33-21)20-8-16-28(17-9-20)22(30)11-15-27-13-4-3-5-14-27/h6-7,19-20H,2-5,8-18H2,1H3,(H,26,32)
• InChIKey: HGLISISZBOVGKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.460792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32703507
• LogD (pH = 7.4): 1.0894171
• Log P: 3.0044632
• 摩尔折射率: 130.705 cm^3
• 极化性: 50.64101 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.92
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7