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

• ChemBase编号: 328740
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H30FN3O3/c1-2-3-12-32-26(33)28(30-27(32)34,18-20-5-4-6-24(29)17-20)23-9-13-31(14-10-23)19-21-7-8-25-22(16-21)11-15-35-25/h4-8,16-17,23H,9-15,18-19H2,1H3,(H,30,34)
• InChIKey: PSFQESZEWSDEOD-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-[(3-fluorophenyl)methyl]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-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-5-(3-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.736715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5162356
• LogD (pH = 7.4): 3.2703176
• Log P: 4.3758163
• 摩尔折射率: 132.9723 cm^3
• 极化性: 50.305313 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7