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

• ChemBase编号: 500929
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C29H33N3O3/c1-2-3-16-32-27(33)29(30-28(32)34,15-11-22-7-5-4-6-8-22)25-12-17-31(18-13-25)21-23-9-10-26-24(20-23)14-19-35-26/h4-10,20,25H,11-19,21H2,1H3,(H,30,34)
• InChIKey: LYCMYDQQPNBPAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.468162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8223552
• LogD (pH = 7.4): 3.5774894
• Log P: 4.6776834
• 摩尔折射率: 137.3569 cm^3
• 极化性: 52.483727 Å^3
• 极化表面积: 61.88 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: 4.05
• LOG S: -6.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8