3-(but-2-yn-1-yl)-5-(3-phenylpropyl)-5-[1-(quinolin-8-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 335214
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3ncccc3ccc2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C31H34N4O2/c1-2-3-20-35-29(36)31(33-30(35)37,18-8-12-24-10-5-4-6-11-24)27-16-21-34(22-17-27)23-26-14-7-13-25-15-9-19-32-28(25)26/h4-7,9-11,13-15,19,27H,8,12,16-18,20-23H2,1H3,(H,33,37)
• InChIKey: TZBLZDGNAQNBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-(3-phenylpropyl)-5-[1-(quinolin-8-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(3-phenylpropyl)-5-[1-(quinolin-8-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-phenylpropyl)-5-[1-(8-quinolinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.556351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2330234
• LogD (pH = 7.4): 3.8578718
• Log P: 5.3976893
• 摩尔折射率: 146.1064 cm^3
• 极化性: 57.3446 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9