3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 358494
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C29H31N3O3/c1-2-3-20-32-27(34)29(30-28(32)35,19-16-24-12-8-5-9-13-24)25-17-21-31(22-18-25)26(33)15-14-23-10-6-4-7-11-23/h4-15,25H,16-22H2,1H3,(H,30,35)/b15-14+
• InChIKey: GCYNACLYMXANOP-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(2-phenylethyl)-5-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.431943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.657318
• LogD (pH = 7.4): 4.657279
• Log P: 4.657319
• 摩尔折射率: 137.6589 cm^3
• 极化性: 52.131664 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.92
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8