3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 440160
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)CC#CC
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CC#CC
• InChI: InChI=1S/C30H35N3O3/c1-3-5-19-33-28(34)30(31-29(33)35,18-15-24-11-7-6-8-12-24)26-16-20-32(21-17-26)23-25-13-9-10-14-27(25)36-22-4-2/h4,6-14,26H,2,15-23H2,1H3,(H,31,35)
• InChIKey: AKIZKXBYGMWPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-3-(2-butyn-1-yl)-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.389596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6803396
• LogD (pH = 7.4): 4.4534545
• Log P: 5.3690443
• 摩尔折射率: 143.21 cm^3
• 极化性: 54.897053 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 11