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

• ChemBase编号: 768595
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CSc2ccccc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C26H32N4O3S/c1-2-14-26(24(32)30(25(33)28-26)18-13-21-8-6-7-15-27-21)20-11-16-29(17-12-20)23(31)19-34-22-9-4-3-5-10-22/h3-10,15,20H,2,11-14,16-19H2,1H3,(H,28,33)
• InChIKey: DOEFRFOUEPVCRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.281146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.872383
• LogD (pH = 7.4): 2.915673
• Log P: 2.9163134
• 摩尔折射率: 133.105 cm^3
• 极化性: 51.865173 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: 2.75
• LOG S: -6.09
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7