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

• ChemBase编号: 508945
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2occc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C25H29N3O3/c1-2-3-15-28-23(29)25(26-24(28)30,14-11-20-8-5-4-6-9-20)21-12-16-27(17-13-21)19-22-10-7-18-31-22/h4-10,18,21H,11-17,19H2,1H3,(H,26,30)
• InChIKey: GQKHUMPGVXNERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.273962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2315346
• LogD (pH = 7.4): 3.0055146
• Log P: 3.8557127
• 摩尔折射率: 119.975 cm^3
• 极化性: 45.796806 Å^3
• 极化表面积: 65.79 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: 3.17
• LOG S: -5.41
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8