3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 841148
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)C/C=C/c1occc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C26H28FN3O3/c1-2-3-14-30-24(31)26(28-25(30)32,19-20-7-4-8-22(27)18-20)21-11-15-29(16-12-21)13-5-9-23-10-6-17-33-23/h4-10,17-18,21H,11-16,19H2,1H3,(H,28,32)/b9-5+
• InChIKey: VHRUZLGAUFEQSM-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.616483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8876971
• LogD (pH = 7.4): 3.6179163
• Log P: 4.1637616
• 摩尔折射率: 125.909 cm^3
• 极化性: 47.145332 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: 3.2
• LOG S: -5.86
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8