5-benzyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 582711
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2c(nccc2)SC)CC1)Cc1ccccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3S/c1-30-18-17(8-5-11-23-18)19(27)26-12-9-16(10-13-26)22(20(28)24-21(29)25-22)14-15-6-3-2-4-7-15/h2-8,11,16H,9-10,12-14H2,1H3,(H2,24,25,28,29)
• InChIKey: QUFWYWCYQKRNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.13456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.42402
• LogD (pH = 7.4): 2.4235122
• Log P: 2.424306
• 摩尔折射率: 116.25 cm^3
• 极化性: 44.317497 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -5.03
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4