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

• ChemBase编号: 365566
• 分子式: C24H30N4O3S2
• 平均质量: 486.65
• 单一同位素质量: 486.17593284
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)SC)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C24H30N4O3S2/c1-3-11-24(22(30)28(23(31)26-24)15-10-18-6-5-16-33-18)17-8-13-27(14-9-17)21(29)19-7-4-12-25-20(19)32-2/h4-7,12,16-17H,3,8-11,13-15H2,1-2H3,(H,26,31)
• InChIKey: KOBNCMIUDGQUAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.060865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8844852
• LogD (pH = 7.4): 3.8846653
• Log P: 3.8847625
• 摩尔折射率: 132.0206 cm^3
• 极化性: 50.354694 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: 3.15
• LOG S: -7.12
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5