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

• ChemBase编号: 411629
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c3c(nccc3)ccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C30H32N4O2/c1-2-3-19-34-28(35)30(32-29(34)36,17-14-23-9-5-4-6-10-23)25-15-20-33(21-16-25)22-24-11-7-13-27-26(24)12-8-18-31-27/h4-13,18,25H,14-17,19-22H2,1H3,(H,32,36)
• InChIKey: YYPKJWGJUHLGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.54539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7213751
• LogD (pH = 7.4): 3.2857544
• Log P: 4.9531207
• 摩尔折射率: 141.5054 cm^3
• 极化性: 55.5765 Å^3
• 极化表面积: 65.54 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: 3.88
• LOG S: -6.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8