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

• ChemBase编号: 687383
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2sccc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)CCc1cccs1
• InChI: InChI=1S/C25H32N4O3S/c1-2-13-25(23(31)29(24(32)27-25)17-12-20-6-3-4-14-26-20)19-10-15-28(16-11-19)22(30)9-8-21-7-5-18-33-21/h3-7,14,18-19H,2,8-13,15-17H2,1H3,(H,27,32)
• InChIKey: VOXLAWQSLGQIPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.410837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0727148
• LogD (pH = 7.4): 3.1160195
• Log P: 3.1166453
• 摩尔折射率: 127.0664 cm^3
• 极化性: 49.331875 Å^3
• 极化表面积: 82.61 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: 1.88
• LOG S: -6.23
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7