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

• ChemBase编号: 698845
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(SC)cc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C27H34N4O3S/c1-3-14-27(25(33)31(26(34)29-27)18-13-22-6-4-5-15-28-22)21-11-16-30(17-12-21)24(32)19-20-7-9-23(35-2)10-8-20/h4-10,15,21H,3,11-14,16-19H2,1-2H3,(H,29,34)
• InChIKey: VMZMWHFZTMWFIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.381737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.343482
• LogD (pH = 7.4): 3.3867836
• Log P: 3.3874123
• 摩尔折射率: 138.1804 cm^3
• 极化性: 53.69941 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: 4.43
• LOG S: -6.72
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6