3-(but-2-yn-1-yl)-5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 458587
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H32N4O2/c1-2-3-17-33-27(34)29(31-28(33)35,16-13-22-9-5-4-6-10-22)24-14-18-32(19-15-24)21-23-20-30-26-12-8-7-11-25(23)26/h4-12,20,24,30H,13-19,21H2,1H3,(H,31,35)
• InChIKey: HBKAOTDGUNJGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(1H-indol-3-ylmethyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.638106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6414163
• LogD (pH = 7.4): 3.1796188
• Log P: 4.894228
• 摩尔折射率: 138.6706 cm^3
• 极化性: 54.161243 Å^3
• 极化表面积: 68.44 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: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -6.42
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 8