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

• ChemBase编号: 620540
• 分子式: C29H32FN3O3
• 平均质量: 489.5810832
• 单一同位素质量: 489.24277012
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)C/C=C/c1c(OC)cccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C29H32FN3O3/c1-3-4-17-33-27(34)29(31-28(33)35,21-22-9-7-12-25(30)20-22)24-14-18-32(19-15-24)16-8-11-23-10-5-6-13-26(23)36-2/h5-13,20,24H,14-19,21H2,1-2H3,(H,31,35)/b11-8+
• InChIKey: GGRYZQTUSZHEIZ-DHZHZOJOSA-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-(2-methoxyphenyl)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-(2-methoxyphenyl)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-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.74372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.438794
• LogD (pH = 7.4): 4.206737
• Log P: 4.9458437
• 摩尔折射率: 139.9813 cm^3
• 极化性: 52.78 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8