3-(but-2-yn-1-yl)-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 698823
• 分子式: C27H33N3O2S
• 平均质量: 463.63482
• 单一同位素质量: 463.22934831
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccs2)C)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C27H33N3O2S/c1-3-4-16-30-25(31)27(28-26(30)32,15-8-11-22-9-6-5-7-10-22)23-12-17-29(18-13-23)20-24-21(2)14-19-33-24/h5-7,9-10,14,19,23H,8,11-13,15-18,20H2,1-2H3,(H,28,32)
• InChIKey: DDZILDRBQSWCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.664029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4395506
• LogD (pH = 7.4): 4.0072637
• Log P: 5.6663375
• 摩尔折射率: 134.1162 cm^3
• 极化性: 51.10671 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9