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

• ChemBase编号: 347437
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C2(CC2)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C25H31N3O3/c1-3-4-16-28-22(30)25(26-23(28)31,13-10-19-8-6-5-7-9-19)20-11-17-27(18-12-20)21(29)24(2)14-15-24/h5-9,20H,10-18H2,1-2H3,(H,26,31)
• InChIKey: ATAKETSJRDAOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[(1-methylcyclopropyl)carbonyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.562354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6336966
• LogD (pH = 7.4): 3.6336682
• Log P: 3.6336977
• 摩尔折射率: 119.1429 cm^3
• 极化性: 45.66512 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.74
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7