5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 578697
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C#CC)CC1)CCN(C)C
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C24H32N4O3/c1-4-8-21(29)27-15-12-20(13-16-27)24(14-11-19-9-6-5-7-10-19)22(30)28(23(31)25-24)18-17-26(2)3/h5-7,9-10,20H,11-18H2,1-3H3,(H,25,31)
• InChIKey: ANXYESOQEXYDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2-butynoyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.542794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4000427
• LogD (pH = 7.4): 1.3471254
• Log P: 2.4937642
• 摩尔折射率: 120.8219 cm^3
• 极化性: 46.07911 Å^3
• 极化表面积: 72.96 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: 1.05
• LOG S: -4.95
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7